[[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H19N4O14P3S — CID 136716570

IUPAC[[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(c(-c3ccc(C=O)s3)cn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIInChI=1S/C16H19N4O14P3S/c17-16-18-14-13(15(23)19-16)8(11-2-1-7(5-21)38-11)4-20(14)12-3-9(22)10(32-12)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-2,4-5,9-10,12,22H,3,6H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,17,18,19,23)/t9-,10+,12+/m0/s1
InChIKeyIMQVWCOMKLAPGU-HOSYDEDBSA-N
MW616.33 g/mol
LogP0.84
Rot. Bonds10

About [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 136716570) has the molecular formula C16H19N4O14P3S and a molecular weight of 616.33 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID136716570
Molecular FormulaC16H19N4O14P3S
Molecular Weight616.33 g/mol
Exact Mass615.98
IUPAC Name[[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(c(-c3ccc(C=O)s3)cn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIInChI=1S/C16H19N4O14P3S/c17-16-18-14-13(15(23)19-16)8(11-2-1-7(5-21)38-11)4-20(14)12-3-9(22)10(32-12)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-2,4-5,9-10,12,22H,3,6H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,17,18,19,23)/t9-,10+,12+/m0/s1
InChIKeyIMQVWCOMKLAPGU-HOSYDEDBSA-N
XLogP0.84
TPSA283.05 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.33
LogP ≤ 50.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135867692
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084
[[(5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245236
[[(2R,3S,5R)-5-[2-amino-5-[[2-methyl-1-(2-nitrophenyl)propoxy]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135936774
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137251469

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 136716570) is [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(c(-c3ccc(C=O)s3)cn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.
What is the InChIKey of [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is IMQVWCOMKLAPGU-HOSYDEDBSA-N. The full InChI is InChI=1S/C16H19N4O14P3S/c17-16-18-14-13(15(23)19-16)8(11-2-1-7(5-21)38-11)4-20(14)12-3-9(22)10(32-12)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-2,4-5,9-10,12,22H,3,6H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,17,18,19,23)/t9-,10+,12+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 616.33 g/mol, XLogP of 0.84, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[2-amino-5-(5-formylthiophen-2-yl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 136716570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).