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Basic Information
CAS No.: 90015-82-0
Name: ((2R,3S,5R)-5-(5-(3-Aminopropyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate
Article Data: 2
Molecular Structure:
Molecular Structure of 90015-82-0 (((2R,3S,5R)-5-(5-(3-Aminopropyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate)
Formula: C12H22N3O14P3
Molecular Weight: 523.224
Synonyms: [(2R,3R,5R)-5-[5-(3-aminopropyl)-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
Density: 1.819 g/cm3
PSA: 299.59000
LogP: -0.88010
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Specification

The ((2R,3S,5R)-5-(5-(3-Aminopropyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate, with the CAS registry number 90015-82-0, has the systematic name of [(2R,3R,5R)-5-[5-(3-aminopropyl)-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate. And the molecular formula of the chemical is C12H22N3O14P3.

The characteristics of ((2R,3S,5R)-5-(5-(3-Aminopropyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate are as followings: (1)# of Rule of 5 Violations: 3; (2)#H bond acceptors: 17; (3)#H bond donors: 8; (4)#Freely Rotating Bonds: 13; (5)Polar Surface Area: 294.14 Å2; (6)Index of Refraction: 1.602; (7)Molar Refractivity: 99.09 cm3; (8)Molar Volume: 288.5 cm3; (9)Polarizability: 39.28×10-24cm3; (10)Surface Tension: 96.5 dyne/cm; (11)Density: 1.819 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)CCCN
(2)InChI: InChI=1/C12H22N3O14P3/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h5,8-10,16H,1-4,6,13H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t8-,9-,10-/m1/s1
(3)InChIKey: CTDNMWQIQIIADL-OPRDCNLKBY