[(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C13H21N2O9P — CID 164835455

IUPAC[(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOCCO[C@H]1C[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O9P/c1-8-6-15(13(17)14-11(8)16)12-10(22-4-3-21-2)5-9(24-12)7-23-25(18,19)20/h6,9-10,12H,3-5,7H2,1-2H3,(H,14,16,17)(H2,18,19,20)/t9-,10-,12+/m0/s1
InChIKeyUKYCNDOQHBDAGF-JBLDHEPKSA-N
MW380.29 g/mol
LogP-0.73
Rot. Bonds8

About [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 164835455) has the molecular formula C13H21N2O9P and a molecular weight of 380.29 g/mol. Its IUPAC name is [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID164835455
Molecular FormulaC13H21N2O9P
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name[(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOCCO[C@H]1C[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N2O9P/c1-8-6-15(13(17)14-11(8)16)12-10(22-4-3-21-2)5-9(24-12)7-23-25(18,19)20/h6,9-10,12H,3-5,7H2,1-2H3,(H,14,16,17)(H2,18,19,20)/t9-,10-,12+/m0/s1
InChIKeyUKYCNDOQHBDAGF-JBLDHEPKSA-N
XLogP-0.73
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164730182
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
CID 18531019
CID 18531019
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;2-methoxyacetic acid
CID 67607703
2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 57125861
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122419534
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 164835455) is [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is COCCO[C@H]1C[C@@H](COP(=O)(O)O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UKYCNDOQHBDAGF-JBLDHEPKSA-N. The full InChI is InChI=1S/C13H21N2O9P/c1-8-6-15(13(17)14-11(8)16)12-10(22-4-3-21-2)5-9(24-12)7-23-25(18,19)20/h6,9-10,12H,3-5,7H2,1-2H3,(H,14,16,17)(H2,18,19,20)/t9-,10-,12+/m0/s1.
What are the key properties of [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 380.29 g/mol, XLogP of -0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 164835455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).