[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate

C20H28ClN4O10P — CID 166784050

About [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate

[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate (PubChem CID 166784050) has the molecular formula C20H28ClN4O10P and a molecular weight of 550.89 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate
• PubChem CID: 166784050
• Molecular Formula: C20H28ClN4O10P
• Molecular Weight: 550.89 g/mol
• Exact Mass: 550.12
• IUPAC Name: [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOP(C)(=O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H28ClN4O10P/c1-30-20(28)31-10-33-36(2,29)35-32-9-13-14(26)15(27)18(34-13)25-8-7-12-16(22-11-5-3-4-6-11)23-19(21)24-17(12)25/h7-8,11,13-15,18,26-27H,3-6,9-10H2,1-2H3,(H,22,23,24)/t13-,14-,15-,18-,36?/m1/s1
• InChIKey: VQHRZZSWTDBAJK-WTDHCDANSA-N
• XLogP: 2.59
• TPSA: 172.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.89
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate (CID 166784050) is [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate is COC(=O)OCOP(C)(=O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate?

The InChIKey is VQHRZZSWTDBAJK-WTDHCDANSA-N. The full InChI is InChI=1S/C20H28ClN4O10P/c1-30-20(28)31-10-33-36(2,29)35-32-9-13-14(26)15(27)18(34-13)25-8-7-12-16(22-11-5-3-4-6-11)23-19(21)24-17(12)25/h7-8,11,13-15,18,26-27H,3-6,9-10H2,1-2H3,(H,22,23,24)/t13-,14-,15-,18-,36?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate?

[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate has a molecular weight of 550.89 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphoryl]oxymethyl methyl carbonate is sourced from PubChem (CID 166784050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).