[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C13H16N2O13P2 — CID 123550972

IUPAC[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccco1
InChIInChI=1S/C13H16N2O13P2/c16-9-8(5-26-30(23,24)28-29(20,21)22)27-12(10(9)17)15-4-6(7-2-1-3-25-7)11(18)14-13(15)19/h1-4,8-10,12,16-17H,5H2,(H,23,24)(H,14,18,19)(H2,20,21,22)/t8-,9-,10-,12-/m1/s1
InChIKeyVJKQUOGGRSPKFJ-DNRKLUKYSA-N
MW470.22 g/mol
LogP-1.36
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 123550972) has the molecular formula C13H16N2O13P2 and a molecular weight of 470.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID123550972
Molecular FormulaC13H16N2O13P2
Molecular Weight470.22 g/mol
Exact Mass470.01
IUPAC Name[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccco1
InChIInChI=1S/C13H16N2O13P2/c16-9-8(5-26-30(23,24)28-29(20,21)22)27-12(10(9)17)15-4-6(7-2-1-3-25-7)11(18)14-13(15)19/h1-4,8-10,12,16-17H,5H2,(H,23,24)(H,14,18,19)(H2,20,21,22)/t8-,9-,10-,12-/m1/s1
InChIKeyVJKQUOGGRSPKFJ-DNRKLUKYSA-N
XLogP-1.36
TPSA230.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.22
LogP ≤ 5-1.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 123550972) is [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1-c1ccco1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is VJKQUOGGRSPKFJ-DNRKLUKYSA-N. The full InChI is InChI=1S/C13H16N2O13P2/c16-9-8(5-26-30(23,24)28-29(20,21)22)27-12(10(9)17)15-4-6(7-2-1-3-25-7)11(18)14-13(15)19/h1-4,8-10,12,16-17H,5H2,(H,23,24)(H,14,18,19)(H2,20,21,22)/t8-,9-,10-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 470.22 g/mol, XLogP of -1.36, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 123550972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).