2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid

C15H25N2O9P — CID 121463092

IUPAC2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid
SMILESCCC(C)(OP(=O)(O)C(C)O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H25N2O9P/c1-5-15(4,26-27(23,24)8(3)18)11-9(19)10(20)13(25-11)17-6-7(2)12(21)16-14(17)22/h6,8-11,13,18-20H,5H2,1-4H3,(H,23,24)(H,16,21,22)/t8?,9-,10+,11-,13+,15?/m0/s1
InChIKeyKRUXYIMVDWAGBA-CTXNZXSGSA-N
MW408.34 g/mol
LogP-0.83
Rot. Bonds6

About 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid

2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid (PubChem CID 121463092) has the molecular formula C15H25N2O9P and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid
PubChem CID121463092
Molecular FormulaC15H25N2O9P
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC Name2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid
SMILESCCC(C)(OP(=O)(O)C(C)O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H25N2O9P/c1-5-15(4,26-27(23,24)8(3)18)11-9(19)10(20)13(25-11)17-6-7(2)12(21)16-14(17)22/h6,8-11,13,18-20H,5H2,1-4H3,(H,23,24)(H,16,21,22)/t8?,9-,10+,11-,13+,15?/m0/s1
InChIKeyKRUXYIMVDWAGBA-CTXNZXSGSA-N
XLogP-0.83
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3S,4R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 166783601
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 121463093
1-[(2R,3R,4S)-3,4-dihydroxy-5-(2-methylbutyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 89495285
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;diphosphono hydrogen phosphate
CID 158688600
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
1-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880807
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid?
The IUPAC name of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid (CID 121463092) is 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid?
The canonical SMILES for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid is CCC(C)(OP(=O)(O)C(C)O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid?
The InChIKey is KRUXYIMVDWAGBA-CTXNZXSGSA-N. The full InChI is InChI=1S/C15H25N2O9P/c1-5-15(4,26-27(23,24)8(3)18)11-9(19)10(20)13(25-11)17-6-7(2)12(21)16-14(17)22/h6,8-11,13,18-20H,5H2,1-4H3,(H,23,24)(H,16,21,22)/t8?,9-,10+,11-,13+,15?/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid?
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid has a molecular weight of 408.34 g/mol, XLogP of -0.83, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]butan-2-yloxy-(1-hydroxyethyl)phosphinic acid is sourced from PubChem (CID 121463092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).