methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C25H31N4O7PS — CID 90273600

About methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 90273600) has the molecular formula C25H31N4O7PS and a molecular weight of 562.59 g/mol. Its IUPAC name is methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 90273600
• Molecular Formula: C25H31N4O7PS
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.17
• IUPAC Name: methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=S)(NC(C)C(=O)OC)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C25H31N4O7PS/c1-15(23(31)33-4)28-37(38,36-19-11-7-9-17-8-5-6-10-18(17)19)34-14-20-22(30)25(3,32)24(35-20)29-13-12-21(26)27-16(29)2/h5-13,15,20,22,24,30,32H,2,14H2,1,3-4H3,(H2,26,27)(H,28,38)/t15?,20-,22-,24-,25-,37?/m1/s1
• InChIKey: RBYIMZBIDIIWAG-JIEREFFNSA-N
• XLogP: 2.11
• TPSA: 148.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
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 methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 90273600) is methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=S)(NC(C)C(=O)OC)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is RBYIMZBIDIIWAG-JIEREFFNSA-N. The full InChI is InChI=1S/C25H31N4O7PS/c1-15(23(31)33-4)28-37(38,36-19-11-7-9-17-8-5-6-10-18(17)19)34-14-20-22(30)25(3,32)24(35-20)29-13-12-21(26)27-16(29)2/h5-13,15,20,22,24,30,32H,2,14H2,1,3-4H3,(H2,26,27)(H,28,38)/t15?,20-,22-,24-,25-,37?/m1/s1.

What are the key properties of methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 562.59 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 90273600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).