[(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

C10H16N2O12P2 — CID 122496719

IUPAC[(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(3-22-26(20,21)24-25(17,18)19)23-8(10)4-2-6(13)12-9(15)11-4/h2,5,7-8,14,16H,3H2,1H3,(H,20,21)(H2,17,18,19)(H2,11,12,13,15)/t5-,7-,8+,10-/m1/s1
InChIKeyNQUDCWGUDZMBPK-PJGXCUNHSA-N
MW418.19 g/mol
LogP-2.16
Rot. Bonds6

About [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 122496719) has the molecular formula C10H16N2O12P2 and a molecular weight of 418.19 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID122496719
Molecular FormulaC10H16N2O12P2
Molecular Weight418.19 g/mol
Exact Mass418.02
IUPAC Name[(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(3-22-26(20,21)24-25(17,18)19)23-8(10)4-2-6(13)12-9(15)11-4/h2,5,7-8,14,16H,3H2,1H3,(H,20,21)(H2,17,18,19)(H2,11,12,13,15)/t5-,7-,8+,10-/m1/s1
InChIKeyNQUDCWGUDZMBPK-PJGXCUNHSA-N
XLogP-2.16
TPSA228.70 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 122496719) is [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is NQUDCWGUDZMBPK-PJGXCUNHSA-N. The full InChI is InChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(3-22-26(20,21)24-25(17,18)19)23-8(10)4-2-6(13)12-9(15)11-4/h2,5,7-8,14,16H,3H2,1H3,(H,20,21)(H2,17,18,19)(H2,11,12,13,15)/t5-,7-,8+,10-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 418.19 g/mol, XLogP of -2.16, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 122496719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).