4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid

C29H32N4O13P2 — CID 21059431

IUPAC4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid
SMILESCOc1cccc(-c2cn3c(=O)n(C4CC(OC(=O)Nc5ccccc5)C(COP(=O)(O)OP(=O)(O)CCCC(=O)O)O4)ccc3n2)c1
InChIInChI=1S/C29H32N4O13P2/c1-42-21-10-5-7-19(15-21)22-17-33-25(31-22)12-13-32(29(33)37)26-16-23(45-28(36)30-20-8-3-2-4-9-20)24(44-26)18-43-48(40,41)46-47(38,39)14-6-11-27(34)35/h2-5,7-10,12-13,15,17,23-24,26H,6,11,14,16,18H2,1H3,(H,30,36)(H,34,35)(H,38,39)(H,40,41)
InChIKeyRCVZLPUDBIVQOX-UHFFFAOYSA-N
MW706.54 g/mol
LogP4.26
Rot. Bonds14

About 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid

4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid (PubChem CID 21059431) has the molecular formula C29H32N4O13P2 and a molecular weight of 706.54 g/mol. Its IUPAC name is 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid.

Molecular Properties

Compound Name4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid
PubChem CID21059431
Molecular FormulaC29H32N4O13P2
Molecular Weight706.54 g/mol
Exact Mass706.14
IUPAC Name4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid
SMILESCOc1cccc(-c2cn3c(=O)n(C4CC(OC(=O)Nc5ccccc5)C(COP(=O)(O)OP(=O)(O)CCCC(=O)O)O4)ccc3n2)c1
InChIInChI=1S/C29H32N4O13P2/c1-42-21-10-5-7-19(15-21)22-17-33-25(31-22)12-13-32(29(33)37)26-16-23(45-28(36)30-20-8-3-2-4-9-20)24(44-26)18-43-48(40,41)46-47(38,39)14-6-11-27(34)35/h2-5,7-10,12-13,15,17,23-24,26H,6,11,14,16,18H2,1H3,(H,30,36)(H,34,35)(H,38,39)(H,40,41)
InChIKeyRCVZLPUDBIVQOX-UHFFFAOYSA-N
XLogP4.26
TPSA226.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.54
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid?
The IUPAC name of 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid (CID 21059431) is 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid.
What is the SMILES notation for 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid?
The canonical SMILES for 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid is COc1cccc(-c2cn3c(=O)n(C4CC(OC(=O)Nc5ccccc5)C(COP(=O)(O)OP(=O)(O)CCCC(=O)O)O4)ccc3n2)c1.
What is the InChIKey of 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid?
The InChIKey is RCVZLPUDBIVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O13P2/c1-42-21-10-5-7-19(15-21)22-17-33-25(31-22)12-13-32(29(33)37)26-16-23(45-28(36)30-20-8-3-2-4-9-20)24(44-26)18-43-48(40,41)46-47(38,39)14-6-11-27(34)35/h2-5,7-10,12-13,15,17,23-24,26H,6,11,14,16,18H2,1H3,(H,30,36)(H,34,35)(H,38,39)(H,40,41).
What are the key properties of 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid?
4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid has a molecular weight of 706.54 g/mol, XLogP of 4.26, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[hydroxy-[[5-[2-(3-methoxyphenyl)-5-oxoimidazo[1,2-c]pyrimidin-6-yl]-3-(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]butanoic acid is sourced from PubChem (CID 21059431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).