[[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H18N5O14P3 — CID 136690886

IUPAC[[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc(NC2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(NC=O)c(=O)[nH]1
InChIInChI=1S/C10H18N5O14P3/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(27-6)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-6,17H,1-2H2,(H,12,16)(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,13,14,15,18)/t4-,5+,6?/m0/s1
InChIKeyZYUJSEDXZRGOQU-YRZWDFBDSA-N
MW525.20 g/mol
LogP-1.85
Rot. Bonds11

About [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136690886) has the molecular formula C10H18N5O14P3 and a molecular weight of 525.20 g/mol. Its IUPAC name is [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID136690886
Molecular FormulaC10H18N5O14P3
Molecular Weight525.20 g/mol
Exact Mass525.01
IUPAC Name[[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc(NC2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(NC=O)c(=O)[nH]1
InChIInChI=1S/C10H18N5O14P3/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(27-6)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-6,17H,1-2H2,(H,12,16)(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,13,14,15,18)/t4-,5+,6?/m0/s1
InChIKeyZYUJSEDXZRGOQU-YRZWDFBDSA-N
XLogP-1.85
TPSA302.18 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.20
LogP ≤ 5-1.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135867692
[[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136716570
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136690886) is [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(NC2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(NC=O)c(=O)[nH]1.
What is the InChIKey of [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ZYUJSEDXZRGOQU-YRZWDFBDSA-N. The full InChI is InChI=1S/C10H18N5O14P3/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(27-6)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-6,17H,1-2H2,(H,12,16)(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,13,14,15,18)/t4-,5+,6?/m0/s1.
What are the key properties of [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 525.20 g/mol, XLogP of -1.85, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S)-5-[(2-amino-5-formamido-6-oxo-1H-pyrimidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136690886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).