2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

C20H22N9O11P — CID 137149351

About 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (PubChem CID 137149351) has the molecular formula C20H22N9O11P and a molecular weight of 595.42 g/mol. Its IUPAC name is 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• PubChem CID: 137149351
• Molecular Formula: C20H22N9O11P
• Molecular Weight: 595.42 g/mol
• Exact Mass: 595.12
• IUPAC Name: 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3OCO[C@@H]4C[C@H](n5cnc6c(=O)[nH]cnc65)OC4COP(=O)(O)OC2C3O)c(=O)[nH]1
• InChI: InChI=1S/C20H22N9O11P/c21-20-26-15-11(17(32)27-20)25-5-29(15)18-13-12(30)19(39-18)36-6-35-7-1-9(38-8(7)2-37-41(33,34)40-13)28-4-24-10-14(28)22-3-23-16(10)31/h3-5,7-9,12-13,18-19,30H,1-2,6H2,(H,33,34)(H,22,23,31)(H3,21,26,27,32)/t7-,8?,9-,12?,13?,18?,19?/m1/s1
• InChIKey: NBUCRPLVHMEVBX-UIWFDPRPSA-N
• XLogP: -1.79
• TPSA: 266.07 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	595.42
LogP ≤ 5	-1.79
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-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (CID 137149351) is 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3OCO[C@@H]4C[C@H](n5cnc6c(=O)[nH]cnc65)OC4COP(=O)(O)OC2C3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The InChIKey is NBUCRPLVHMEVBX-UIWFDPRPSA-N. The full InChI is InChI=1S/C20H22N9O11P/c21-20-26-15-11(17(32)27-20)25-5-29(15)18-13-12(30)19(39-18)36-6-35-7-1-9(38-8(7)2-37-41(33,34)40-13)28-4-24-10-14(28)22-3-23-16(10)31/h3-5,7-9,12-13,18-19,30H,1-2,6H2,(H,33,34)(H,22,23,31)(H3,21,26,27,32)/t7-,8?,9-,12?,13?,18?,19?/m1/s1.

What are the key properties of 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one has a molecular weight of 595.42 g/mol, XLogP of -1.79, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(5R,7R)-12,17-dihydroxy-12-oxo-7-(6-oxo-1H-purin-9-yl)-2,4,8,11,13,16-hexaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is sourced from PubChem (CID 137149351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).