2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one

C21H25N10O9P — CID 137149361

About 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one

2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one (PubChem CID 137149361) has the molecular formula C21H25N10O9P and a molecular weight of 592.47 g/mol. Its IUPAC name is 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one
• PubChem CID: 137149361
• Molecular Formula: C21H25N10O9P
• Molecular Weight: 592.47 g/mol
• Exact Mass: 592.15
• IUPAC Name: 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one
• SMILES: C[C@]12OCC[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]1[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
• InChI: InChI=1S/C21H25N10O9P/c1-21-13(19(39-21)31-7-27-11-16(31)28-20(23)29-17(11)33)40-41(34,35)37-4-9-8(2-3-36-21)12(32)18(38-9)30-6-26-10-14(22)24-5-25-15(10)30/h5-9,12-13,18-19,32H,2-4H2,1H3,(H,34,35)(H2,22,24,25)(H3,23,28,29,33)/t8-,9-,12-,13+,18-,19-,21-/m1/s1
• InChIKey: PTKVMEBGJBTVIR-CVYYSHLOSA-N
• XLogP: -0.83
• TPSA: 262.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.47
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one (CID 137149361) is 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one is C[C@]12OCC[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]1[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2.

What is the InChIKey of 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one?

The InChIKey is PTKVMEBGJBTVIR-CVYYSHLOSA-N. The full InChI is InChI=1S/C21H25N10O9P/c1-21-13(19(39-21)31-7-27-11-16(31)28-20(23)29-17(11)33)40-41(34,35)37-4-9-8(2-3-36-21)12(32)18(38-9)30-6-26-10-14(22)24-5-25-15(10)30/h5-9,12-13,18-19,32H,2-4H2,1H3,(H,34,35)(H2,22,24,25)(H3,23,28,29,33)/t8-,9-,12-,13+,18-,19-,21-/m1/s1.

What are the key properties of 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one?

2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one has a molecular weight of 592.47 g/mol, XLogP of -0.83, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,5R,7R,8S,13S,15R,16R)-15-(6-aminopurin-9-yl)-10,16-dihydroxy-5-methyl-10-oxo-4,6,9,11,14-pentaoxa-10λ5-phosphatricyclo[11.3.0.05,8]hexadecan-7-yl]-1H-purin-6-one is sourced from PubChem (CID 137149361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).