9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H27N9O11P2 — CID 170925938

About 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 170925938) has the molecular formula C22H27N9O11P2 and a molecular weight of 655.46 g/mol. Its IUPAC name is 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 170925938
• Molecular Formula: C22H27N9O11P2
• Molecular Weight: 655.46 g/mol
• Exact Mass: 655.13
• IUPAC Name: 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: C=P1(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H](OP(=C)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(O)[C@H]3O1)C2O
• InChI: InChI=1S/C22H27N9O11P2/c1-43(35)37-3-9-13(32)16(22(39-9)31-8-29-12-19(31)26-6-27-20(12)34)42-44(2,36)38-4-10-15(41-43)14(33)21(40-10)30-7-28-11-17(23)24-5-25-18(11)30/h5-10,13-16,21-22,32-33,35-36H,1-4H2,(H2,23,24,25)(H,26,27,34)/t9-,10-,13?,14?,15+,16+,21-,22-,43?,44?/m1/s1
• InChIKey: LIBWAFGNRNZKMR-GRZRPQJGSA-N
• XLogP: -1.75
• TPSA: 269.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.46
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 170925938) is 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is C=P1(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@@H](OP(=C)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(O)[C@H]3O1)C2O.

What is the InChIKey of 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is LIBWAFGNRNZKMR-GRZRPQJGSA-N. The full InChI is InChI=1S/C22H27N9O11P2/c1-43(35)37-3-9-13(32)16(22(39-9)31-8-29-12-19(31)26-6-27-20(12)34)42-44(2,36)38-4-10-15(41-43)14(33)21(40-10)30-7-28-11-17(23)24-5-25-18(11)30/h5-10,13-16,21-22,32-33,35-36H,1-4H2,(H2,23,24,25)(H,26,27,34)/t9-,10-,13?,14?,15+,16+,21-,22-,43?,44?/m1/s1.

What are the key properties of 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 655.46 g/mol, XLogP of -1.75, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dimethylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 170925938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).