[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid

C18H27FN3O8P — CID 121257238

IUPAC[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid
SMILESCCC(CF)(C[C@H]1O[C@@H](n2cc3cc(C)[nH]c3nc2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)O
InChIInChI=1S/C18H27FN3O8P/c1-4-18(8-19,30-31(27,28)10(3)23)6-12-13(24)14(25)16(29-12)22-7-11-5-9(2)20-15(11)21-17(22)26/h5,7,10,12-14,16,23-25H,4,6,8H2,1-3H3,(H,27,28)(H,20,21,26)/t10?,12-,13-,14-,16-,18?/m1/s1
InChIKeySCLBIGXUEZPYFX-ARNSMJQDSA-N
MW463.40 g/mol
LogP0.70
Rot. Bonds8

About [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid

[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid (PubChem CID 121257238) has the molecular formula C18H27FN3O8P and a molecular weight of 463.40 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid
PubChem CID121257238
Molecular FormulaC18H27FN3O8P
Molecular Weight463.40 g/mol
Exact Mass463.15
IUPAC Name[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid
SMILESCCC(CF)(C[C@H]1O[C@@H](n2cc3cc(C)[nH]c3nc2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)O
InChIInChI=1S/C18H27FN3O8P/c1-4-18(8-19,30-31(27,28)10(3)23)6-12-13(24)14(25)16(29-12)22-7-11-5-9(2)20-15(11)21-17(22)26/h5,7,10,12-14,16,23-25H,4,6,8H2,1-3H3,(H,27,28)(H,20,21,26)/t10?,12-,13-,14-,16-,18?/m1/s1
InChIKeySCLBIGXUEZPYFX-ARNSMJQDSA-N
XLogP0.70
TPSA167.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 50.70
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

3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 126639665
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543510
[1-[(2R,4S,5R)-5-(5,6-dimethyl-2,7-dioxo-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl] dihydrogen phosphate
CID 122544744
3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123560140
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 134914469
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543502
[1-[5-(7-fluoro-2-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123374937
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
6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 132554836
[1-[(2R,4S,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544915
[1-[(2R,5R)-5-(5,6-difluoro-7-oxo-2-sulfanylidene-8H-pyrido[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 144823748
[1-[(2R,4S,5R)-5-(5,6-dimethyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544786

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid?
The IUPAC name of [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid (CID 121257238) is [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid.
What is the SMILES notation for [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid?
The canonical SMILES for [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid is CCC(CF)(C[C@H]1O[C@@H](n2cc3cc(C)[nH]c3nc2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)O.
What is the InChIKey of [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid?
The InChIKey is SCLBIGXUEZPYFX-ARNSMJQDSA-N. The full InChI is InChI=1S/C18H27FN3O8P/c1-4-18(8-19,30-31(27,28)10(3)23)6-12-13(24)14(25)16(29-12)22-7-11-5-9(2)20-15(11)21-17(22)26/h5,7,10,12-14,16,23-25H,4,6,8H2,1-3H3,(H,27,28)(H,20,21,26)/t10?,12-,13-,14-,16-,18?/m1/s1.
What are the key properties of [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid?
[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid has a molecular weight of 463.40 g/mol, XLogP of 0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]-2-(fluoromethyl)butan-2-yl]oxy-(1-hydroxyethyl)phosphinic acid is sourced from PubChem (CID 121257238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).