[[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H14N5O13P3 — CID 121429321

IUPAC[[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(/N=N/N)nc2=O)=C[C@@H]1O
InChIInChI=1S/C11H14N5O13P3/c1-2-11(6-26-31(22,23)29-32(24,25)28-30(19,20)21)7(17)5-9(27-11)16-4-3-8(14-15-12)13-10(16)18/h1,3-5,7,17H,6H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,14,18)/t7-,11+/m0/s1
InChIKeyZLVKMKFAZQGZMS-WRWORJQWSA-N
MW517.18 g/mol
LogP-0.89
Rot. Bonds9

About [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121429321) has the molecular formula C11H14N5O13P3 and a molecular weight of 517.18 g/mol. Its IUPAC name is [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID121429321
Molecular FormulaC11H14N5O13P3
Molecular Weight517.18 g/mol
Exact Mass516.98
IUPAC Name[[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(/N=N/N)nc2=O)=C[C@@H]1O
InChIInChI=1S/C11H14N5O13P3/c1-2-11(6-26-31(22,23)29-32(24,25)28-30(19,20)21)7(17)5-9(27-11)16-4-3-8(14-15-12)13-10(16)18/h1,3-5,7,17H,6H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,14,18)/t7-,11+/m0/s1
InChIKeyZLVKMKFAZQGZMS-WRWORJQWSA-N
XLogP-0.89
TPSA274.91 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.18
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121429321) is [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(/N=N/N)nc2=O)=C[C@@H]1O.
What is the InChIKey of [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ZLVKMKFAZQGZMS-WRWORJQWSA-N. The full InChI is InChI=1S/C11H14N5O13P3/c1-2-11(6-26-31(22,23)29-32(24,25)28-30(19,20)21)7(17)5-9(27-11)16-4-3-8(14-15-12)13-10(16)18/h1,3-5,7,17H,6H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,14,18)/t7-,11+/m0/s1.
What are the key properties of [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 517.18 g/mol, XLogP of -0.89, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S)-5-[4-(aminodiazenyl)-2-oxopyrimidin-1-yl]-2-ethynyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121429321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).