benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate

C31H35N4O7PS — CID 152936801

About benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate

benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 152936801) has the molecular formula C31H35N4O7PS and a molecular weight of 638.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate
• PubChem CID: 152936801
• Molecular Formula: C31H35N4O7PS
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.20
• IUPAC Name: benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NP(=O)(OC[C@H]1S[C@@H](n2ccc(N)nc2=O)C[C@H]1O)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H35N4O7PS/c1-20(2)29(30(37)40-18-21-8-4-3-5-9-21)34-43(39,42-24-13-12-22-10-6-7-11-23(22)16-24)41-19-26-25(36)17-28(44-26)35-15-14-27(32)33-31(35)38/h3-16,20,25-26,28-29,36H,17-19H2,1-2H3,(H,34,39)(H2,32,33,38)/t25-,26-,28-,29+,43?/m1/s1
• InChIKey: UMAFESVYEAKLBP-UUIRWIIXSA-N
• XLogP: 4.91
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate (CID 152936801) is benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate is CC(C)[C@H](NP(=O)(OC[C@H]1S[C@@H](n2ccc(N)nc2=O)C[C@H]1O)Oc1ccc2ccccc2c1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate?

The InChIKey is UMAFESVYEAKLBP-UUIRWIIXSA-N. The full InChI is InChI=1S/C31H35N4O7PS/c1-20(2)29(30(37)40-18-21-8-4-3-5-9-21)34-43(39,42-24-13-12-22-10-6-7-11-23(22)16-24)41-19-26-25(36)17-28(44-26)35-15-14-27(32)33-31(35)38/h3-16,20,25-26,28-29,36H,17-19H2,1-2H3,(H,34,39)(H2,32,33,38)/t25-,26-,28-,29+,43?/m1/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate?

benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 638.68 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 152936801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).