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

C9H21N5O9P2 — CID 51051540

IUPAC[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
SMILESN.N.Nc1ccn([C@@H]2CC[C@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C9H15N3O9P2.2H3N/c10-7-3-4-12(9(13)11-7)8-2-1-6(20-8)5-19-23(17,18)21-22(14,15)16;;/h3-4,6,8H,1-2,5H2,(H,17,18)(H2,10,11,13)(H2,14,15,16);2*1H3/t6-,8+;;/m1../s1
InChIKeySLEZERVVNFJVRN-TUPUDXGJSA-N
MW405.24 g/mol
LogP0.05
Rot. Bonds6

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

[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane (PubChem CID 51051540) has the molecular formula C9H21N5O9P2 and a molecular weight of 405.24 g/mol. Its IUPAC name is [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane.

Molecular Properties

Compound Name[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
PubChem CID51051540
Molecular FormulaC9H21N5O9P2
Molecular Weight405.24 g/mol
Exact Mass405.08
IUPAC Name[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
SMILESN.N.Nc1ccn([C@@H]2CC[C@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C9H15N3O9P2.2H3N/c10-7-3-4-12(9(13)11-7)8-2-1-6(20-8)5-19-23(17,18)21-22(14,15)16;;/h3-4,6,8H,1-2,5H2,(H,17,18)(H2,10,11,13)(H2,14,15,16);2*1H3/t6-,8+;;/m1../s1
InChIKeySLEZERVVNFJVRN-TUPUDXGJSA-N
XLogP0.05
TPSA253.43 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500405.24
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 51051543
[[(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
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid
CID 14755650
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022
[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 164881742
tetralithium;[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171034938
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-1,3-oxathiolan-3-ium-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172745560
[[(3S,5R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163837170
tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate
CID 71773956
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 171380193

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane?
The IUPAC name of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane (CID 51051540) is [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane.
What is the SMILES notation for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane?
The canonical SMILES for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane is N.N.Nc1ccn([C@@H]2CC[C@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.
What is the InChIKey of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane?
The InChIKey is SLEZERVVNFJVRN-TUPUDXGJSA-N. The full InChI is InChI=1S/C9H15N3O9P2.2H3N/c10-7-3-4-12(9(13)11-7)8-2-1-6(20-8)5-19-23(17,18)21-22(14,15)16;;/h3-4,6,8H,1-2,5H2,(H,17,18)(H2,10,11,13)(H2,14,15,16);2*1H3/t6-,8+;;/m1../s1.
What are the key properties of [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane?
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane has a molecular weight of 405.24 g/mol, XLogP of 0.05, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane is sourced from PubChem (CID 51051540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).