[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C11H15N5O13P3-3 — CID 138962038

IUPAC[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@H]2C[C@H](CO)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)C(=O)N1
InChIInChI=1S/C11H18N5O13P3/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-1-5(2-17)6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-8,17H,1-3H2,(H,22,23)(H,24,25)(H2,12,15,18)(H2,19,20,21)/p-3/t5-,6-,7-,8?/m1/s1
InChIKeyYLYWVTXELTWXLY-XDTPYFJJSA-K
MW518.19 g/mol
LogP-3.67
Rot. Bonds9

About [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 138962038) has the molecular formula C11H15N5O13P3-3 and a molecular weight of 518.19 g/mol. Its IUPAC name is [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID138962038
Molecular FormulaC11H15N5O13P3-3
Molecular Weight518.19 g/mol
Exact Mass517.99
IUPAC Name[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILES[H]/N=C1/N=C2C(N=CN2[C@H]2C[C@H](CO)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)C(=O)N1
InChIInChI=1S/C11H18N5O13P3/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-1-5(2-17)6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-8,17H,1-3H2,(H,22,23)(H,24,25)(H2,12,15,18)(H2,19,20,21)/p-3/t5-,6-,7-,8?/m1/s1
InChIKeyYLYWVTXELTWXLY-XDTPYFJJSA-K
XLogP-3.67
TPSA278.68 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.19
LogP ≤ 5-3.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 156594921
9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one
CID 163199924
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154732911
calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373
CID 169408588
CID 169408588
9-[4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-imino-5H-purin-6-one
CID 171037029
trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 73449427
9-(2-hydroxyethoxymethyl)-2-imino-5H-purin-6-one
CID 135905230
trisodium;[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 170997284
diazanium;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 158134154
[[[(2R,5R)-3-methoxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 147859884

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 138962038) is [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is [H]/N=C1/N=C2C(N=CN2[C@H]2C[C@H](CO)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)C(=O)N1.
What is the InChIKey of [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is YLYWVTXELTWXLY-XDTPYFJJSA-K. The full InChI is InChI=1S/C11H18N5O13P3/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-1-5(2-17)6(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-8,17H,1-3H2,(H,22,23)(H,24,25)(H2,12,15,18)(H2,19,20,21)/p-3/t5-,6-,7-,8?/m1/s1.
What are the key properties of [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 518.19 g/mol, XLogP of -3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 138962038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).