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

C14H21N2O16P3 — CID 129010125

IUPAC[[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=[N+]([O-])c1cc(C#CC[C@H](O)CO)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11-,12+,14+/m0/s1
InChIKeyJIVPAQSXWIKFCI-CIQGVGRVSA-N
MW566.24 g/mol
LogP-0.52
Rot. Bonds11

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

[[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129010125) has the molecular formula C14H21N2O16P3 and a molecular weight of 566.24 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID129010125
Molecular FormulaC14H21N2O16P3
Molecular Weight566.24 g/mol
Exact Mass566.01
IUPAC Name[[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=[N+]([O-])c1cc(C#CC[C@H](O)CO)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11-,12+,14+/m0/s1
InChIKeyJIVPAQSXWIKFCI-CIQGVGRVSA-N
XLogP-0.52
TPSA277.81 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129010125) is [[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-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-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=[N+]([O-])c1cc(C#CC[C@H](O)CO)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is JIVPAQSXWIKFCI-CIQGVGRVSA-N. The full InChI is InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11-,12+,14+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 566.24 g/mol, XLogP of -0.52, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[4-[(4S)-4,5-dihydroxypent-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129010125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).