methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

C20H33N4O10P — CID 129033062

IUPACmethyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OC)OCC(OC)[C@H](O)/C=C/n1ccc(N)nc1=O
InChIInChI=1S/C20H33N4O10P/c1-13(2)10-14(19(27)32-5)23-35(29,34-12-18(26)31-4)33-11-16(30-3)15(25)6-8-24-9-7-17(21)22-20(24)28/h6-9,13-16,25H,10-12H2,1-5H3,(H,23,29)(H2,21,22,28)/b8-6+/t14-,15+,16?,35?/m0/s1
InChIKeyZWXFFAGWZOZETQ-IFGMWDADSA-N
MW520.48 g/mol
LogP0.16
Rot. Bonds15

About methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate

methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 129033062) has the molecular formula C20H33N4O10P and a molecular weight of 520.48 g/mol. Its IUPAC name is methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
PubChem CID129033062
Molecular FormulaC20H33N4O10P
Molecular Weight520.48 g/mol
Exact Mass520.19
IUPAC Namemethyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OC)OCC(OC)[C@H](O)/C=C/n1ccc(N)nc1=O
InChIInChI=1S/C20H33N4O10P/c1-13(2)10-14(19(27)32-5)23-35(29,34-12-18(26)31-4)33-11-16(30-3)15(25)6-8-24-9-7-17(21)22-20(24)28/h6-9,13-16,25H,10-12H2,1-5H3,(H,23,29)(H2,21,22,28)/b8-6+/t14-,15+,16?,35?/m0/s1
InChIKeyZWXFFAGWZOZETQ-IFGMWDADSA-N
XLogP0.16
TPSA190.53 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (CID 129033062) is methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is COC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OC)OCC(OC)[C@H](O)/C=C/n1ccc(N)nc1=O.
What is the InChIKey of methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The InChIKey is ZWXFFAGWZOZETQ-IFGMWDADSA-N. The full InChI is InChI=1S/C20H33N4O10P/c1-13(2)10-14(19(27)32-5)23-35(29,34-12-18(26)31-4)33-11-16(30-3)15(25)6-8-24-9-7-17(21)22-20(24)28/h6-9,13-16,25H,10-12H2,1-5H3,(H,23,29)(H2,21,22,28)/b8-6+/t14-,15+,16?,35?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 520.48 g/mol, XLogP of 0.16, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(E,3R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methoxypent-4-enoxy]-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 129033062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).