[[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C29H42ClN4O11P — CID 166786457

About [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 166786457) has the molecular formula C29H42ClN4O11P and a molecular weight of 689.10 g/mol. Its IUPAC name is [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 166786457
• Molecular Formula: C29H42ClN4O11P
• Molecular Weight: 689.10 g/mol
• Exact Mass: 688.23
• IUPAC Name: [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC(C)OC(=O)OCOP(=O)(COC[C@@H]1CC[C@H](n2ccc3c(N4CC5CCCC5C4)nc(Cl)nc32)O1)OCOC(=O)OC(C)C
• InChI: InChI=1S/C29H42ClN4O11P/c1-18(2)43-28(35)39-15-41-46(37,42-16-40-29(36)44-19(3)4)17-38-14-22-8-9-24(45-22)34-11-10-23-25(31-27(30)32-26(23)34)33-12-20-6-5-7-21(20)13-33/h10-11,18-22,24H,5-9,12-17H2,1-4H3/t20?,21?,22-,24+/m0/s1
• InChIKey: ZMTWMQPGUMIDGW-WNACPCLMSA-N
• XLogP: 6.24
• TPSA: 159.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.10
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 166786457) is [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COC[C@@H]1CC[C@H](n2ccc3c(N4CC5CCCC5C4)nc(Cl)nc32)O1)OCOC(=O)OC(C)C.

What is the InChIKey of [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is ZMTWMQPGUMIDGW-WNACPCLMSA-N. The full InChI is InChI=1S/C29H42ClN4O11P/c1-18(2)43-28(35)39-15-41-46(37,42-16-40-29(36)44-19(3)4)17-38-14-22-8-9-24(45-22)34-11-10-23-25(31-27(30)32-26(23)34)33-12-20-6-5-7-21(20)13-33/h10-11,18-22,24H,5-9,12-17H2,1-4H3/t20?,21?,22-,24+/m0/s1.

What are the key properties of [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 689.10 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 166786457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).