[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid

C30H33N4O8P — CID 56637004

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid (PubChem CID 56637004) has the molecular formula C30H33N4O8P and a molecular weight of 608.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid
• PubChem CID: 56637004
• Molecular Formula: C30H33N4O8P
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.20
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(N)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H33N4O8P/c1-38-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(39-2)15-11-21)40-18-24-27(42-43(32)37)26(35)28(41-24)34-17-16-25(31)33-29(34)36/h3-17,24,26-28,35,37H,18,32H2,1-2H3,(H2,31,33,36)/t24-,26-,27-,28-,43?/m1/s1
• InChIKey: ZZRNYOPMYIHYNO-PDKKKNOISA-N
• XLogP: 2.67
• TPSA: 173.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid (CID 56637004) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(N)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid?

The InChIKey is ZZRNYOPMYIHYNO-PDKKKNOISA-N. The full InChI is InChI=1S/C30H33N4O8P/c1-38-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(39-2)15-11-21)40-18-24-27(42-43(32)37)26(35)28(41-24)34-17-16-25(31)33-29(34)36/h3-17,24,26-28,35,37H,18,32H2,1-2H3,(H2,31,33,36)/t24-,26-,27-,28-,43?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid has a molecular weight of 608.59 g/mol, XLogP of 2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxyphosphonamidous acid is sourced from PubChem (CID 56637004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).