1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one

C23H25FN7O7PS — CID 126595322

About 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one

1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one (PubChem CID 126595322) has the molecular formula C23H25FN7O7PS and a molecular weight of 593.53 g/mol. Its IUPAC name is 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one
• PubChem CID: 126595322
• Molecular Formula: C23H25FN7O7PS
• Molecular Weight: 593.53 g/mol
• Exact Mass: 593.13
• IUPAC Name: 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one
• SMILES: Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3CC(OCC[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)[nH]ccc21
• InChI: InChI=1S/C23H25FN7O7PS/c24-17-11-3-6-34-16-7-14(22(37-16)31-10-29-18-13(31)1-4-26-21(18)32)38-39(33,40)35-8-15(11)36-23(17)30-5-2-12-19(25)27-9-28-20(12)30/h1-2,4-5,9-11,14-17,22-23H,3,6-8H2,(H,26,32)(H,33,40)(H2,25,27,28)/t11-,14-,15-,16?,17+,22-,23-,39?/m1/s1
• InChIKey: GTGFLTGLOISOPJ-BLGTWTSFSA-N
• XLogP: 1.89
• TPSA: 173.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.53
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one?

The IUPAC name of 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one (CID 126595322) is 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one.

What is the SMILES notation for 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one?

The canonical SMILES for 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one is Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3CC(OCC[C@H]2[C@@H]1F)O[C@H]3n1cnc2c(=O)[nH]ccc21.

What is the InChIKey of 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one?

The InChIKey is GTGFLTGLOISOPJ-BLGTWTSFSA-N. The full InChI is InChI=1S/C23H25FN7O7PS/c24-17-11-3-6-34-16-7-14(22(37-16)31-10-29-18-13(31)1-4-26-21(18)32)38-39(33,40)35-8-15(11)36-23(17)30-5-2-12-19(25)27-9-28-20(12)30/h1-2,4-5,9-11,14-17,22-23H,3,6-8H2,(H,26,32)(H,33,40)(H2,25,27,28)/t11-,14-,15-,16?,17+,22-,23-,39?/m1/s1.

What are the key properties of 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one?

1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 593.53 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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-12λ5-phosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 126595322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).