[[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N3O14P3 — CID 90449181

IUPAC[[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1
InChIInChI=1S/C12H18N3O14P3/c13-3-1-2-8-4-11(15(17)18)14(6-8)12-5-9(16)10(27-12)7-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,6,9-10,12,16H,3,5,7,13H2,(H,22,23)(H,24,25)(H2,19,20,21)/t9-,10+,12+/m0/s1
InChIKeyDMWMAEOYBVYIQM-HOSYDEDBSA-N
MW521.21 g/mol
LogP-0.30
Rot. Bonds9

About [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90449181) has the molecular formula C12H18N3O14P3 and a molecular weight of 521.21 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90449181
Molecular FormulaC12H18N3O14P3
Molecular Weight521.21 g/mol
Exact Mass521.00
IUPAC Name[[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1
InChIInChI=1S/C12H18N3O14P3/c13-3-1-2-8-4-11(15(17)18)14(6-8)12-5-9(16)10(27-12)7-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,6,9-10,12,16H,3,5,7,13H2,(H,22,23)(H,24,25)(H2,19,20,21)/t9-,10+,12+/m0/s1
InChIKeyDMWMAEOYBVYIQM-HOSYDEDBSA-N
XLogP-0.30
TPSA263.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90449181) is [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1.
What is the InChIKey of [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is DMWMAEOYBVYIQM-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H18N3O14P3/c13-3-1-2-8-4-11(15(17)18)14(6-8)12-5-9(16)10(27-12)7-26-31(22,23)29-32(24,25)28-30(19,20)21/h4,6,9-10,12,16H,3,5,7,13H2,(H,22,23)(H,24,25)(H2,19,20,21)/t9-,10+,12+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 521.21 g/mol, XLogP of -0.30, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90449181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).