ethyl (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

C21H35N4O10P — CID 129031517

IUPACethyl (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
SMILESCCOC(=O)[C@H](CC(C)C)NP(=O)(OCC(=O)OC)OCC(OC)[C@H](O)/C=C/n1ccc(N)nc1=O
InChIInChI=1S/C21H35N4O10P/c1-6-33-20(28)15(11-14(2)3)24-36(30,35-13-19(27)32-5)34-12-17(31-4)16(26)7-9-25-10-8-18(22)23-21(25)29/h7-10,14-17,26H,6,11-13H2,1-5H3,(H,24,30)(H2,22,23,29)/b9-7+/t15-,16+,17?,36?/m0/s1
InChIKeyJFQRKGZUHLLGAQ-PWZMCSJFSA-N
MW534.50 g/mol
LogP0.55
Rot. Bonds16

About ethyl (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

ethyl (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 129031517) has the molecular formula C21H35N4O10P and a molecular weight of 534.50 g/mol. Its IUPAC name is ethyl (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 Nameethyl (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 CID129031517
Molecular FormulaC21H35N4O10P
Molecular Weight534.50 g/mol
Exact Mass534.21
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](CC(C)C)NP(=O)(OCC(=O)OC)OCC(OC)[C@H](O)/C=C/n1ccc(N)nc1=O
InChIInChI=1S/C21H35N4O10P/c1-6-33-20(28)15(11-14(2)3)24-36(30,35-13-19(27)32-5)34-12-17(31-4)16(26)7-9-25-10-8-18(22)23-21(25)29/h7-10,14-17,26H,6,11-13H2,1-5H3,(H,24,30)(H2,22,23,29)/b9-7+/t15-,16+,17?,36?/m0/s1
InChIKeyJFQRKGZUHLLGAQ-PWZMCSJFSA-N
XLogP0.55
TPSA190.53 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl (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

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Launch Full Analysis

Related Compounds

methyl 2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxypentoxy]-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
CID 90213155
Ethyl 2-[[[4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
CID 123826648
methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 129032447
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

Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (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 129031517) is ethyl (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 ethyl (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 ethyl (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 CCOC(=O)[C@H](CC(C)C)NP(=O)(OCC(=O)OC)OCC(OC)[C@H](O)/C=C/n1ccc(N)nc1=O.
What is the InChIKey of ethyl (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 JFQRKGZUHLLGAQ-PWZMCSJFSA-N. The full InChI is InChI=1S/C21H35N4O10P/c1-6-33-20(28)15(11-14(2)3)24-36(30,35-13-19(27)32-5)34-12-17(31-4)16(26)7-9-25-10-8-18(22)23-21(25)29/h7-10,14-17,26H,6,11-13H2,1-5H3,(H,24,30)(H2,22,23,29)/b9-7+/t15-,16+,17?,36?/m0/s1.
What are the key properties of ethyl (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?
ethyl (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 534.50 g/mol, XLogP of 0.55, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 129031517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).