[(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C14H24N3O12P3 — CID 163622761

About [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 163622761) has the molecular formula C14H24N3O12P3 and a molecular weight of 519.28 g/mol. Its IUPAC name is [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 163622761
• Molecular Formula: C14H24N3O12P3
• Molecular Weight: 519.28 g/mol
• Exact Mass: 519.06
• IUPAC Name: [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2CC2(O)CCC2CCC[C@@H]2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)n1
• InChI: InChI=1S/C14H24N3O12P3/c15-12-5-7-17(13(18)16-12)11-8-14(11,19)6-4-9-2-1-3-10(9)27-31(23,24)29-32(25,26)28-30(20,21)22/h5,7,9-11,19H,1-4,6,8H2,(H,23,24)(H,25,26)(H2,15,16,18)(H2,20,21,22)/t9?,10-,11+,14?/m0/s1
• InChIKey: HPNKCXLPUGTLST-DUEVMTECSA-N
• XLogP: 0.79
• TPSA: 240.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	519.28
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 163622761) is [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1ccn([C@@H]2CC2(O)CCC2CCC[C@@H]2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)n1.

What is the InChIKey of [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is HPNKCXLPUGTLST-DUEVMTECSA-N. The full InChI is InChI=1S/C14H24N3O12P3/c15-12-5-7-17(13(18)16-12)11-8-14(11,19)6-4-9-2-1-3-10(9)27-31(23,24)29-32(25,26)28-30(20,21)22/h5,7,9-11,19H,1-4,6,8H2,(H,23,24)(H,25,26)(H2,15,16,18)(H2,20,21,22)/t9?,10-,11+,14?/m0/s1.

What are the key properties of [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

[(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 519.28 g/mol, XLogP of 0.79, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[2-[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-1-hydroxycyclopropyl]ethyl]cyclopentyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 163622761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).