[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium

C12H27N8O13P3+4 — CID 146034902

IUPAC[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium
SMILESNCC#Cc1cn([C@@H]2O[C@H](COP(=O)(O[NH3+])OP(=O)(O[NH3+])OP(=O)(O[NH3+])O[NH3+])C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C12H26N8O13P3/c13-3-1-2-7-5-20(12(22)19-10(7)14)11-9(21)4-8(27-11)6-26-34(23,28-15)32-36(25,31-18)33-35(24,29-16)30-17/h5,8-9,11,21H,3-4,6,13H2,15-18H3,(H-,14,19,22)/q+3/p+1/t8-,9+,11+,34?,36?/m0/s1
InChIKeyFWYCDCQRANPMJH-XBPNBSCISA-O
MW584.31 g/mol
LogP-5.15
Rot. Bonds12

About [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium

[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium (PubChem CID 146034902) has the molecular formula C12H27N8O13P3+4 and a molecular weight of 584.31 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium
PubChem CID146034902
Molecular FormulaC12H27N8O13P3+4
Molecular Weight584.31 g/mol
Exact Mass584.09
IUPAC Name[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium
SMILESNCC#Cc1cn([C@@H]2O[C@H](COP(=O)(O[NH3+])OP(=O)(O[NH3+])OP(=O)(O[NH3+])O[NH3+])C[C@H]2O)c(=O)nc1N
InChIInChI=1S/C12H26N8O13P3/c13-3-1-2-7-5-20(12(22)19-10(7)14)11-9(21)4-8(27-11)6-26-34(23,28-15)32-36(25,31-18)33-35(24,29-16)30-17/h5,8-9,11,21H,3-4,6,13H2,15-18H3,(H-,14,19,22)/q+3/p+1/t8-,9+,11+,34?,36?/m0/s1
InChIKeyFWYCDCQRANPMJH-XBPNBSCISA-O
XLogP-5.15
TPSA342.77 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.31
LogP ≤ 5-5.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diamino [[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-aminooxyphosphoryl]oxy-aminooxyphosphoryl] phosphate
CID 146034905
[[(2S,4R,5R)-5-[4-amino-5-(5-aminopent-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54341070
[[(2S,4R,5R)-5-[4-amino-5-(6-aminohex-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 15456929
[[(2S,4R,5R)-5-[4-amino-5-(8-aminooct-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54016443
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-non-1-ynylpyrimidin-2-one
CID 59883266
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-propan-2-ylpyrimidin-2-one
CID 67459995
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162640846
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
CID 67463831

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium?
The IUPAC name of [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium (CID 146034902) is [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium.
What is the SMILES notation for [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium?
The canonical SMILES for [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium is NCC#Cc1cn([C@@H]2O[C@H](COP(=O)(O[NH3+])OP(=O)(O[NH3+])OP(=O)(O[NH3+])O[NH3+])C[C@H]2O)c(=O)nc1N.
What is the InChIKey of [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium?
The InChIKey is FWYCDCQRANPMJH-XBPNBSCISA-O. The full InChI is InChI=1S/C12H26N8O13P3/c13-3-1-2-7-5-20(12(22)19-10(7)14)11-9(21)4-8(27-11)6-26-34(23,28-15)32-36(25,31-18)33-35(24,29-16)30-17/h5,8-9,11,21H,3-4,6,13H2,15-18H3,(H-,14,19,22)/q+3/p+1/t8-,9+,11+,34?,36?/m0/s1.
What are the key properties of [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium?
[[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium has a molecular weight of 584.31 g/mol, XLogP of -5.15, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-[azaniumyloxy-bis(azaniumyloxy)phosphoryloxyphosphoryl]oxyphosphoryl]oxyazanium is sourced from PubChem (CID 146034902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).