[(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C16H22N5O7P — CID 146473065

About [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146473065) has the molecular formula C16H22N5O7P and a molecular weight of 427.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 146473065
• Molecular Formula: C16H22N5O7P
• Molecular Weight: 427.35 g/mol
• Exact Mass: 427.13
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: CC(C)Nc1nc(C#N)nc2c1ccn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H22N5O7P/c1-8(2)18-14-9-3-4-21(15(9)20-11(5-17)19-14)16-13(23)12(22)10(28-16)6-27-7-29(24,25)26/h3-4,8,10,12-13,16,22-23H,6-7H2,1-2H3,(H,18,19,20)(H2,24,25,26)/t10-,12-,13-,16-/m1/s1
• InChIKey: VKJZYKMSHBAFMH-XNIJJKJLSA-N
• XLogP: -0.11
• TPSA: 182.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.35
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146473065) is [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is CC(C)Nc1nc(C#N)nc2c1ccn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is VKJZYKMSHBAFMH-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H22N5O7P/c1-8(2)18-14-9-3-4-21(15(9)20-11(5-17)19-14)16-13(23)12(22)10(28-16)6-27-7-29(24,25)26/h3-4,8,10,12-13,16,22-23H,6-7H2,1-2H3,(H,18,19,20)(H2,24,25,26)/t10-,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 427.35 g/mol, XLogP of -0.11, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-cyano-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146473065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).