[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate

C12H19N2O9P — CID 122600466

IUPAC[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
SMILESCOC1[C@@H]([C@H](C)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC
InChIInChI=1S/C12H19N2O9P/c1-6(23-24(17,18)19)8-9(20-2)10(21-3)11(22-8)14-5-4-7(15)13-12(14)16/h4-6,8-11H,1-3H3,(H,13,15,16)(H2,17,18,19)/t6-,8+,9?,10-,11+/m0/s1
InChIKeyDLYBAZPFRNUNFR-MDYVAWIYSA-N
MW366.26 g/mol
LogP-1.04
Rot. Bonds6

About [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate

[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate (PubChem CID 122600466) has the molecular formula C12H19N2O9P and a molecular weight of 366.26 g/mol. Its IUPAC name is [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
PubChem CID122600466
Molecular FormulaC12H19N2O9P
Molecular Weight366.26 g/mol
Exact Mass366.08
IUPAC Name[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
SMILESCOC1[C@@H]([C@H](C)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC
InChIInChI=1S/C12H19N2O9P/c1-6(23-24(17,18)19)8-9(20-2)10(21-3)11(22-8)14-5-4-7(15)13-12(14)16/h4-6,8-11H,1-3H3,(H,13,15,16)(H2,17,18,19)/t6-,8+,9?,10-,11+/m0/s1
InChIKeyDLYBAZPFRNUNFR-MDYVAWIYSA-N
XLogP-1.04
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 139337736
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 126576968
1-[(2R,3S,5S)-5-[(1S)-1-hydroxyethyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 174080126
[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate
CID 177440151
1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate
CID 166548092
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
CID 88572292
CID 88572292
[bromo-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 141357421
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 140911461
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid
CID 174010645

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate?
The IUPAC name of [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate (CID 122600466) is [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate.
What is the SMILES notation for [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate?
The canonical SMILES for [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate is COC1[C@@H]([C@H](C)OP(=O)(O)O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC.
What is the InChIKey of [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate?
The InChIKey is DLYBAZPFRNUNFR-MDYVAWIYSA-N. The full InChI is InChI=1S/C12H19N2O9P/c1-6(23-24(17,18)19)8-9(20-2)10(21-3)11(22-8)14-5-4-7(15)13-12(14)16/h4-6,8-11H,1-3H3,(H,13,15,16)(H2,17,18,19)/t6-,8+,9?,10-,11+/m0/s1.
What are the key properties of [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate?
[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 366.26 g/mol, XLogP of -1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 122600466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).