ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate

C13H21N4O6P — CID 3006314

IUPACethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1
InChIInChI=1S/C13H21N4O6P/c1-3-21-12(18)9(2)16-24(20)8-22-10(7-23-24)6-17-5-4-11(14)15-13(17)19/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,20)(H2,14,15,19)/t9-,10-,24?/m0/s1
InChIKeyRYHGDENDARPRCI-IEDNERHTSA-N
MW360.31 g/mol
LogP-0.07
Rot. Bonds6

About ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate

ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 3006314) has the molecular formula C13H21N4O6P and a molecular weight of 360.31 g/mol. Its IUPAC name is ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
PubChem CID3006314
Molecular FormulaC13H21N4O6P
Molecular Weight360.31 g/mol
Exact Mass360.12
IUPAC Nameethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1
InChIInChI=1S/C13H21N4O6P/c1-3-21-12(18)9(2)16-24(20)8-22-10(7-23-24)6-17-5-4-11(14)15-13(17)19/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,20)(H2,14,15,19)/t9-,10-,24?/m0/s1
InChIKeyRYHGDENDARPRCI-IEDNERHTSA-N
XLogP-0.07
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate;sulfane
CID 158276277
pentyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-methylpentanoate
CID 142433108
2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid
CID 135336769
2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate
CID 16659103
tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 87404220
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]hexyl]pentanamide
CID 53359542
4-amino-1-[(2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl)methyl]-1,3,5-triazin-2-one;ethane
CID 143480780
[5-[(4-amino-2-oxopyrimidin-1-yl)methyl]oxolan-2-yl]-methylphosphinic acid
CID 59942649
2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118910623
azanium;4-amino-1-[[(5S)-2-[3-(10-cyclobutyldecylsulfonyl)propoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one;[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[3-(10-cyclobutyldecylsulfonyl)propoxy]phosphinate
CID 163453500
propan-2-yl (2S)-2-[[(6aR,8R)-8-(4-amino-2-oxopyrimidin-1-yl)-9,9-difluoro-4-oxo-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2]trioxaphosphocin-4-yl]amino]propanoate
CID 118391709
1-[(4aR,6R,7S,7aS)-7-fluoro-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one;benzyl (2S)-2-[[(4aR,6R,7S,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-7-fluoro-2-oxo-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 159945826

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate (CID 3006314) is ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate is CCOC(=O)[C@H](C)NP1(=O)CO[C@@H](Cn2ccc(N)nc2=O)CO1.
What is the InChIKey of ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate?
The InChIKey is RYHGDENDARPRCI-IEDNERHTSA-N. The full InChI is InChI=1S/C13H21N4O6P/c1-3-21-12(18)9(2)16-24(20)8-22-10(7-23-24)6-17-5-4-11(14)15-13(17)19/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,20)(H2,14,15,19)/t9-,10-,24?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate?
ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate has a molecular weight of 360.31 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate is sourced from PubChem (CID 3006314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).