propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28Cl2N7O7P — CID 123395429

About propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123395429) has the molecular formula C22H28Cl2N7O7P and a molecular weight of 604.39 g/mol. Its IUPAC name is propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123395429
• Molecular Formula: C22H28Cl2N7O7P
• Molecular Weight: 604.39 g/mol
• Exact Mass: 603.12
• IUPAC Name: propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2cnc3c(N)nc(N)nc32)C(Cl)(Cl)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H28Cl2N7O7P/c1-11(2)36-19(33)12(3)30-39(34,38-13-7-5-4-6-8-13)35-9-14-16(32)22(23,24)20(37-14)31-10-27-15-17(25)28-21(26)29-18(15)31/h4-8,10-12,14,16,20,32H,9H2,1-3H3,(H,30,34)(H4,25,26,28,29)
• InChIKey: DLWHSIOOLYJHNA-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 198.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.39
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123395429) is propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2cnc3c(N)nc(N)nc32)C(Cl)(Cl)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DLWHSIOOLYJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N7O7P/c1-11(2)36-19(33)12(3)30-39(34,38-13-7-5-4-6-8-13)35-9-14-16(32)22(23,24)20(37-14)31-10-27-15-17(25)28-21(26)29-18(15)31/h4-8,10-12,14,16,20,32H,9H2,1-3H3,(H,30,34)(H4,25,26,28,29).

What are the key properties of propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 604.39 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4,4-dichloro-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123395429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).