2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

C21H24FN9O7P2S — CID 167102208

About 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one

2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (PubChem CID 167102208) has the molecular formula C21H24FN9O7P2S and a molecular weight of 627.49 g/mol. Its IUPAC name is 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• PubChem CID: 167102208
• Molecular Formula: C21H24FN9O7P2S
• Molecular Weight: 627.49 g/mol
• Exact Mass: 627.10
• IUPAC Name: 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2OC3C[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n4ccc5c(N)ncnc54)[C@@H](F)[C@@H]2CPO3)c(=O)[nH]1
• InChI: InChI=1S/C21H24FN9O7P2S/c22-13-9-5-39-37-12-3-10(19(36-12)31-7-27-14-17(31)28-21(24)29-18(14)32)38-40(33,41)34-4-11(9)35-20(13)30-2-1-8-15(23)25-6-26-16(8)30/h1-2,6-7,9-13,19-20,39H,3-5H2,(H,33,41)(H2,23,25,26)(H3,24,28,29,32)/t9-,10-,11-,12?,13+,19-,20-,40?/m1/s1
• InChIKey: UQMWBJCGIHBPIL-DWPKFKJPSA-N
• XLogP: 1.07
• TPSA: 212.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.49
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one (CID 167102208) is 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[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,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2OC3C[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n4ccc5c(N)ncnc54)[C@@H](F)[C@@H]2CPO3)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

The InChIKey is UQMWBJCGIHBPIL-DWPKFKJPSA-N. The full InChI is InChI=1S/C21H24FN9O7P2S/c22-13-9-5-39-37-12-3-10(19(36-12)31-7-27-14-17(31)28-21(24)29-18(14)32)38-40(33,41)34-4-11(9)35-20(13)30-2-1-8-15(23)25-6-26-16(8)30/h1-2,6-7,9-13,19-20,39H,3-5H2,(H,33,41)(H2,23,25,26)(H3,24,28,29,32)/t9-,10-,11-,12?,13+,19-,20-,40?/m1/s1.

What are the key properties of 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one?

2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one has a molecular weight of 627.49 g/mol, XLogP of 1.07, 2 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(5R,6S,7R,9S,14R,15R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-12-hydroxy-12-sulfanylidene-2,8,11,13,16-pentaoxa-3,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-1H-purin-6-one is sourced from PubChem (CID 167102208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).