[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

C9H14ClN3O9P2 — CID 164881742

IUPAC[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1nc(=O)n([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)O)O2)cc1Cl
InChIInChI=1S/C9H14ClN3O9P2/c10-6-3-13(9(14)12-8(6)11)7-2-1-5(21-7)4-20-24(18,19)22-23(15,16)17/h3,5,7H,1-2,4H2,(H,18,19)(H2,11,12,14)(H2,15,16,17)/t5-,7+/m0/s1
InChIKeySNZIIRFZDIMTHO-CAHLUQPWSA-N
MW405.62 g/mol
LogP0.38
Rot. Bonds6

About [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 164881742) has the molecular formula C9H14ClN3O9P2 and a molecular weight of 405.62 g/mol. Its IUPAC name is [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID164881742
Molecular FormulaC9H14ClN3O9P2
Molecular Weight405.62 g/mol
Exact Mass404.99
IUPAC Name[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1nc(=O)n([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)O)O2)cc1Cl
InChIInChI=1S/C9H14ClN3O9P2/c10-6-3-13(9(14)12-8(6)11)7-2-1-5(21-7)4-20-24(18,19)22-23(15,16)17/h3,5,7H,1-2,4H2,(H,18,19)(H2,11,12,14)(H2,15,16,17)/t5-,7+/m0/s1
InChIKeySNZIIRFZDIMTHO-CAHLUQPWSA-N
XLogP0.38
TPSA183.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 51051543
[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 57365175
[[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 158163131
[[(2S,5R)-5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487847
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
CID 131872177
CID 131872177
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 164881742) is [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1nc(=O)n([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)O)O2)cc1Cl.
What is the InChIKey of [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is SNZIIRFZDIMTHO-CAHLUQPWSA-N. The full InChI is InChI=1S/C9H14ClN3O9P2/c10-6-3-13(9(14)12-8(6)11)7-2-1-5(21-7)4-20-24(18,19)22-23(15,16)17/h3,5,7H,1-2,4H2,(H,18,19)(H2,11,12,14)(H2,15,16,17)/t5-,7+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 405.62 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 164881742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).