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

C19H31N4O11P — CID 129013417

IUPACmethyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O
InChIInChI=1S/C19H31N4O11P/c1-10(2)7-11(18(27)31-4)22-35(29,33-9-14(24)30-3)32-8-12-15(25)16(26)17(34-12)23-6-5-13(20)21-19(23)28/h5-6,10-12,15-17,25-26H,7-9H2,1-4H3,(H,22,29)(H2,20,21,28)/t11-,12+,15-,16?,17+,35?/m0/s1
InChIKeyDPGGWZVAERXTSI-LMGQJRPJSA-N
MW522.45 g/mol
LogP-1.06
Rot. Bonds12

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

methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 129013417) has the molecular formula C19H31N4O11P and a molecular weight of 522.45 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
PubChem CID129013417
Molecular FormulaC19H31N4O11P
Molecular Weight522.45 g/mol
Exact Mass522.17
IUPAC Namemethyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O
InChIInChI=1S/C19H31N4O11P/c1-10(2)7-11(18(27)31-4)22-35(29,33-9-14(24)30-3)32-8-12-15(25)16(26)17(34-12)23-6-5-13(20)21-19(23)28/h5-6,10-12,15-17,25-26H,7-9H2,1-4H3,(H,22,29)(H2,20,21,28)/t11-,12+,15-,16?,17+,35?/m0/s1
InChIKeyDPGGWZVAERXTSI-LMGQJRPJSA-N
XLogP-1.06
TPSA210.76 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[[6-(4-amino-2-oxopyrimidin-1-yl)-1,4-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate
CID 123522917
ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethoxy)phosphanyl]amino]-4-methylpentanoate
CID 118550463
2-[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]oxyacetic acid
CID 118550517
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 46211254
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059
(2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
CID 46875798
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
methyl (2S)-2-[[[(2R,3R,5R)-3,4-dihydroxy-5-[4-[[(E)-octadec-9-enoyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 129013431

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate (CID 129013417) is methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is COC(=O)COP(=O)(N[C@@H](CC(C)C)C(=O)OC)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O.
What is the InChIKey of methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
The InChIKey is DPGGWZVAERXTSI-LMGQJRPJSA-N. The full InChI is InChI=1S/C19H31N4O11P/c1-10(2)7-11(18(27)31-4)22-35(29,33-9-14(24)30-3)32-8-12-15(25)16(26)17(34-12)23-6-5-13(20)21-19(23)28/h5-6,10-12,15-17,25-26H,7-9H2,1-4H3,(H,22,29)(H2,20,21,28)/t11-,12+,15-,16?,17+,35?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate?
methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 522.45 g/mol, XLogP of -1.06, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 129013417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).