[[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C24H40ClN5O11P2 — CID 155455694

About [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155455694) has the molecular formula C24H40ClN5O11P2 and a molecular weight of 672.01 g/mol. Its IUPAC name is [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155455694
• Molecular Formula: C24H40ClN5O11P2
• Molecular Weight: 672.01 g/mol
• Exact Mass: 671.19
• IUPAC Name: [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CCCCCCCCCCCCOC(=O)Nc1nc(Cl)nc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C24H40ClN5O11P2/c1-2-3-4-5-6-7-8-9-10-11-12-39-24(33)28-20-17-21(29-23(25)27-20)30(14-26-17)22-19(32)18(31)16(41-22)13-40-43(37,38)15-42(34,35)36/h14,16,18-19,22,31-32H,2-13,15H2,1H3,(H,37,38)(H2,34,35,36)(H,27,28,29,33)
• InChIKey: UPIVDCJHTSCFLD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 235.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.01
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155455694) is [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CCCCCCCCCCCCOC(=O)Nc1nc(Cl)nc2c1ncn2C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O.

What is the InChIKey of [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is UPIVDCJHTSCFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40ClN5O11P2/c1-2-3-4-5-6-7-8-9-10-11-12-39-24(33)28-20-17-21(29-23(25)27-20)30(14-26-17)22-19(32)18(31)16(41-22)13-40-43(37,38)15-42(34,35)36/h14,16,18-19,22,31-32H,2-13,15H2,1H3,(H,37,38)(H2,34,35,36)(H,27,28,29,33).

What are the key properties of [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 672.01 g/mol, XLogP of 3.91, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155455694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).