[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate

C14H21ClN6O10P2 — CID 155014470

About [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate

[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate (PubChem CID 155014470) has the molecular formula C14H21ClN6O10P2 and a molecular weight of 530.76 g/mol. Its IUPAC name is [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
• PubChem CID: 155014470
• Molecular Formula: C14H21ClN6O10P2
• Molecular Weight: 530.76 g/mol
• Exact Mass: 530.05
• IUPAC Name: [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OCCNC(=O)CCl)O2)c(=O)[nH]1
• InChI: InChI=1S/C14H21ClN6O10P2/c15-5-9(22)17-3-4-28-32(24,25)31-33(26,27)29-6-8-1-2-10(30-8)21-7-18-11-12(21)19-14(16)20-13(11)23/h7-8,10H,1-6H2,(H,17,22)(H,24,25)(H,26,27)(H3,16,19,20,23)/t8-,10+/m0/s1
• InChIKey: FSYWNJWRIHKBHU-WCBMZHEXSA-N
• XLogP: -0.01
• TPSA: 230.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.76
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate (CID 155014470) is [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate is Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OCCNC(=O)CCl)O2)c(=O)[nH]1.

What is the InChIKey of [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate?

The InChIKey is FSYWNJWRIHKBHU-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H21ClN6O10P2/c15-5-9(22)17-3-4-28-32(24,25)31-33(26,27)29-6-8-1-2-10(30-8)21-7-18-11-12(21)19-14(16)20-13(11)23/h7-8,10H,1-6H2,(H,17,22)(H,24,25)(H,26,27)(H3,16,19,20,23)/t8-,10+/m0/s1.

What are the key properties of [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate?

[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate has a molecular weight of 530.76 g/mol, XLogP of -0.01, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate is sourced from PubChem (CID 155014470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).