[amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C16H24ClN5O10P2 — CID 158106720

About [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 158106720) has the molecular formula C16H24ClN5O10P2 and a molecular weight of 543.79 g/mol. Its IUPAC name is [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 158106720
• Molecular Formula: C16H24ClN5O10P2
• Molecular Weight: 543.79 g/mol
• Exact Mass: 543.07
• IUPAC Name: [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(N)(=O)OCCCC(=O)CCl)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H24ClN5O10P2/c17-6-9(23)2-1-5-29-33(19,26)32-34(27,28)30-7-11-13(24)14(25)16(31-11)22-8-21-12-10(18)3-4-20-15(12)22/h3-4,8,11,13-14,16,24-25H,1-2,5-7H2,(H2,18,20)(H2,19,26)(H,27,28)/t11-,13-,14-,16-,33?/m1/s1
• InChIKey: FRBDWVHACJWXST-YRBZUNAXSA-N
• XLogP: 0.44
• TPSA: 231.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.79
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 158106720) is [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(N)(=O)OCCCC(=O)CCl)[C@@H](O)[C@H]1O.

What is the InChIKey of [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is FRBDWVHACJWXST-YRBZUNAXSA-N. The full InChI is InChI=1S/C16H24ClN5O10P2/c17-6-9(23)2-1-5-29-33(19,26)32-34(27,28)30-7-11-13(24)14(25)16(31-11)22-8-21-12-10(18)3-4-20-15(12)22/h3-4,8,11,13-14,16,24-25H,1-2,5-7H2,(H2,18,20)(H2,19,26)(H,27,28)/t11-,13-,14-,16-,33?/m1/s1.

What are the key properties of [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 543.79 g/mol, XLogP of 0.44, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 158106720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).