(2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol

C22H27ClN5O7P — CID 166784027

About (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol (PubChem CID 166784027) has the molecular formula C22H27ClN5O7P and a molecular weight of 539.91 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol
• PubChem CID: 166784027
• Molecular Formula: C22H27ClN5O7P
• Molecular Weight: 539.91 g/mol
• Exact Mass: 539.13
• IUPAC Name: (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol
• SMILES: CP(=O)(OOC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)Oc1cccnc1
• InChI: InChI=1S/C22H27ClN5O7P/c1-36(31,34-14-7-4-9-24-11-14)35-32-12-16-17(29)18(30)21(33-16)28-10-8-15-19(25-13-5-2-3-6-13)26-22(23)27-20(15)28/h4,7-11,13,16-18,21,29-30H,2-3,5-6,12H2,1H3,(H,25,26,27)/t16-,17-,18-,21-,36?/m1/s1
• InChIKey: NCAJAIHBWHFQIU-VHJMZZJISA-N
• XLogP: 3.30
• TPSA: 150.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.91
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol (CID 166784027) is (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol is CP(=O)(OOC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)Oc1cccnc1.

What is the InChIKey of (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol?

The InChIKey is NCAJAIHBWHFQIU-VHJMZZJISA-N. The full InChI is InChI=1S/C22H27ClN5O7P/c1-36(31,34-14-7-4-9-24-11-14)35-32-12-16-17(29)18(30)21(33-16)28-10-8-15-19(25-13-5-2-3-6-13)26-22(23)27-20(15)28/h4,7-11,13,16-18,21,29-30H,2-3,5-6,12H2,1H3,(H,25,26,27)/t16-,17-,18-,21-,36?/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol has a molecular weight of 539.91 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl(pyridin-3-yloxy)phosphoryl]peroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 166784027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).