[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C21H33N2O8P — CID 10367528

IUPAC[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)nc2o1
InChIInChI=1S/C21H33N2O8P/c1-2-3-4-5-6-7-8-9-10-16-11-15-13-23(21(25)22-20(15)30-16)19-12-17(24)18(31-19)14-29-32(26,27)28/h11,13,17-19,24H,2-10,12,14H2,1H3,(H2,26,27,28)/t17-,18+,19+/m0/s1
InChIKeyFEOTXTFFBXFWLK-IPMKNSEASA-N
MW472.48 g/mol
LogP3.43
Rot. Bonds13

About [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 10367528) has the molecular formula C21H33N2O8P and a molecular weight of 472.48 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID10367528
Molecular FormulaC21H33N2O8P
Molecular Weight472.48 g/mol
Exact Mass472.20
IUPAC Name[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)nc2o1
InChIInChI=1S/C21H33N2O8P/c1-2-3-4-5-6-7-8-9-10-16-11-15-13-23(21(25)22-20(15)30-16)19-12-17(24)18(31-19)14-29-32(26,27)28/h11,13,17-19,24H,2-10,12,14H2,1H3,(H2,26,27,28)/t17-,18+,19+/m0/s1
InChIKeyFEOTXTFFBXFWLK-IPMKNSEASA-N
XLogP3.43
TPSA144.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.43
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

3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
6-(5-butoxypentyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 511678
6-decyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 3007809
3-[5-(hydroxymethyl)oxolan-2-yl]-6-tetradecylfuro[2,3-d]pyrimidin-2-one
CID 21020203
6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 22211307
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-pent-4-ynylfuro[2,3-d]pyrimidin-2-one
CID 22209740
3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one
CID 71202189
[(3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 134695366
[3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;methane
CID 157374871
6-(4-hexoxyphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 504630
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 513876
[(2R,3S,5R)-5-[5-(dodecoxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122193731

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 10367528) is [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)nc2o1.
What is the InChIKey of [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is FEOTXTFFBXFWLK-IPMKNSEASA-N. The full InChI is InChI=1S/C21H33N2O8P/c1-2-3-4-5-6-7-8-9-10-16-11-15-13-23(21(25)22-20(15)30-16)19-12-17(24)18(31-19)14-29-32(26,27)28/h11,13,17-19,24H,2-10,12,14H2,1H3,(H2,26,27,28)/t17-,18+,19+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 472.48 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10367528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).