propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H37ClFN6O7P — CID 134165644

About propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 134165644) has the molecular formula C30H37ClFN6O7P and a molecular weight of 679.09 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 134165644
• Molecular Formula: C30H37ClFN6O7P
• Molecular Weight: 679.09 g/mol
• Exact Mass: 678.21
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](CCl)(CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc4cccc5ccccc45)[C@@H](O)[C@H]3F)c2n1
• InChI: InChI=1S/C30H37ClFN6O7P/c1-17(2)43-29(40)18(3)36-46(41,45-22-13-9-11-20-10-7-8-12-21(20)22)42-15-30(14-31)25(39)23(32)28(44-30)38-16-33-24-26(37(5)6)34-19(4)35-27(24)38/h7-13,16-18,23,25,28,39H,14-15H2,1-6H3,(H,36,41)/t18-,23-,25+,28-,30-,46+/m1/s1
• InChIKey: DKKRPTSZVNXPIG-GXLDIPMSSA-N
• XLogP: 4.69
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.09
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 134165644) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](CCl)(CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc4cccc5ccccc45)[C@@H](O)[C@H]3F)c2n1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is DKKRPTSZVNXPIG-GXLDIPMSSA-N. The full InChI is InChI=1S/C30H37ClFN6O7P/c1-17(2)43-29(40)18(3)36-46(41,45-22-13-9-11-20-10-7-8-12-21(20)22)42-15-30(14-31)25(39)23(32)28(44-30)38-16-33-24-26(37(5)6)34-19(4)35-27(24)38/h7-13,16-18,23,25,28,39H,14-15H2,1-6H3,(H,36,41)/t18-,23-,25+,28-,30-,46+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 679.09 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134165644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).