2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

C21H25N10O10P — CID 137149050

About 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (PubChem CID 137149050) has the molecular formula C21H25N10O10P and a molecular weight of 608.47 g/mol. Its IUPAC name is 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• PubChem CID: 137149050
• Molecular Formula: C21H25N10O10P
• Molecular Weight: 608.47 g/mol
• Exact Mass: 608.15
• IUPAC Name: 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2OC3OCC[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C21H25N10O10P/c22-14-9-15(25-4-24-14)30(5-26-9)18-11(32)7-1-2-37-20-12(33)13(41-42(35,36)38-3-8(7)39-18)19(40-20)31-6-27-10-16(31)28-21(23)29-17(10)34/h4-8,11-13,18-20,32-33H,1-3H2,(H,35,36)(H2,22,24,25)(H3,23,28,29,34)/t7-,8-,11-,12+,13-,18-,19-,20?/m1/s1
• InChIKey: LUFPLPKHYJSANA-XPRBCBANSA-N
• XLogP: -1.86
• TPSA: 283.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.47
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (CID 137149050) is 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC3OCC[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The InChIKey is LUFPLPKHYJSANA-XPRBCBANSA-N. The full InChI is InChI=1S/C21H25N10O10P/c22-14-9-15(25-4-24-14)30(5-26-9)18-11(32)7-1-2-37-20-12(33)13(41-42(35,36)38-3-8(7)39-18)19(40-20)31-6-27-10-16(31)28-21(23)29-17(10)34/h4-8,11-13,18-20,32-33H,1-3H2,(H,35,36)(H2,22,24,25)(H3,23,28,29,34)/t7-,8-,11-,12+,13-,18-,19-,20?/m1/s1.

What are the key properties of 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one has a molecular weight of 608.47 g/mol, XLogP of -1.86, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(5S,6R,7R,9S,14R,15R,17S)-7-(6-aminopurin-9-yl)-6,12,17-trihydroxy-12-oxo-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is sourced from PubChem (CID 137149050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).