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

C21H23F2N10O7PS — CID 137149126

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

2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (PubChem CID 137149126) has the molecular formula C21H23F2N10O7PS and a molecular weight of 628.51 g/mol. Its IUPAC name is 2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-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-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• PubChem CID: 137149126
• Molecular Formula: C21H23F2N10O7PS
• Molecular Weight: 628.51 g/mol
• Exact Mass: 628.12
• IUPAC Name: 2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-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](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C21H23F2N10O7PS/c22-9-7-1-2-36-20-10(23)13(19(39-20)33-6-29-12-16(33)30-21(25)31-17(12)34)40-41(35,42)37-3-8(7)38-18(9)32-5-28-11-14(24)26-4-27-15(11)32/h4-10,13,18-20H,1-3H2,(H,35,42)(H2,24,26,27)(H3,25,30,31,34)/t7-,8-,9+,10-,13-,18-,19-,20?,41?/m1/s1
• InChIKey: KJRUSOIXNOKGKD-PRFXXYJTSA-N
• XLogP: 0.21
• TPSA: 225.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.51
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-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-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (CID 137149126) is 2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-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-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-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-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-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](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@H]3F)c(=O)[nH]1.

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

The InChIKey is KJRUSOIXNOKGKD-PRFXXYJTSA-N. The full InChI is InChI=1S/C21H23F2N10O7PS/c22-9-7-1-2-36-20-10(23)13(19(39-20)33-6-29-12-16(33)30-21(25)31-17(12)34)40-41(35,42)37-3-8(7)38-18(9)32-5-28-11-14(24)26-4-27-15(11)32/h4-10,13,18-20H,1-3H2,(H,35,42)(H2,24,26,27)(H3,25,30,31,34)/t7-,8-,9+,10-,13-,18-,19-,20?,41?/m1/s1.

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

2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-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 628.51 g/mol, XLogP of 0.21, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(5R,6S,7R,9S,14S,15R,17R)-7-(6-aminopurin-9-yl)-6,17-difluoro-12-hydroxy-12-sulfanylidene-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 137149126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).