benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H28ClN6O8P — CID 142495798

About benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 142495798) has the molecular formula C30H28ClN6O8P and a molecular weight of 667.02 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 142495798
• Molecular Formula: C30H28ClN6O8P
• Molecular Weight: 667.02 g/mol
• Exact Mass: 666.14
• IUPAC Name: benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1OC(n2c(Cl)nc3c(N)ncnc32)=C(O)C1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H28ClN6O8P/c1-17(29(40)42-14-18-8-3-2-4-9-18)36-46(41,45-21-13-7-11-19-10-5-6-12-20(19)21)43-15-22-24(38)25(39)28(44-22)37-27-23(35-30(37)31)26(32)33-16-34-27/h2-13,16-17,22,24,38-39H,14-15H2,1H3,(H,36,41)(H2,32,33,34)/t17-,22+,24?,46?/m0/s1
• InChIKey: OPEUMAHKNRWAQG-HOGWUKNQSA-N
• XLogP: 4.58
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.02
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 142495798) is benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1OC(n2c(Cl)nc3c(N)ncnc32)=C(O)C1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is OPEUMAHKNRWAQG-HOGWUKNQSA-N. The full InChI is InChI=1S/C30H28ClN6O8P/c1-17(29(40)42-14-18-8-3-2-4-9-18)36-46(41,45-21-13-7-11-19-10-5-6-12-20(19)21)43-15-22-24(38)25(39)28(44-22)37-27-23(35-30(37)31)26(32)33-16-34-27/h2-13,16-17,22,24,38-39H,14-15H2,1H3,(H,36,41)(H2,32,33,34)/t17-,22+,24?,46?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 667.02 g/mol, XLogP of 4.58, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 142495798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).