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

C28H37N4O8P — CID 59483406

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

butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 59483406) has the molecular formula C28H37N4O8P and a molecular weight of 588.60 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 59483406
• Molecular Formula: C28H37N4O8P
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.23
• IUPAC Name: butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCCCC)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C28H37N4O8P/c1-5-6-16-37-26(34)18(2)31-41(36,40-22-13-9-11-20-10-7-8-12-21(20)22)38-17-23-25(33)28(4,35)27(39-23)32-15-14-24(29)30-19(32)3/h7-15,18,23,25,27,33,35H,3,5-6,16-17H2,1-2,4H3,(H2,29,30)(H,31,36)/t18-,23+,25+,27+,28+,41?/m0/s1
• InChIKey: KEWIOVKWVACZNM-FREYIXMJSA-N
• XLogP: 3.16
• TPSA: 165.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 59483406) is butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is KEWIOVKWVACZNM-FREYIXMJSA-N. The full InChI is InChI=1S/C28H37N4O8P/c1-5-6-16-37-26(34)18(2)31-41(36,40-22-13-9-11-20-10-7-8-12-21(20)22)38-17-23-25(33)28(4,35)27(39-23)32-15-14-24(29)30-19(32)3/h7-15,18,23,25,27,33,35H,3,5-6,16-17H2,1-2,4H3,(H2,29,30)(H,31,36)/t18-,23+,25+,27+,28+,41?/m0/s1.

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

butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 588.60 g/mol, XLogP of 3.16, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 59483406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).