[(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate

C13H22N3O9P — CID 132572560

IUPAC[(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
SMILESCOC1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@](CO)(CCN)[C@H]1OP(=O)(O)O
InChIInChI=1S/C13H22N3O9P/c1-7-5-16(12(19)15-10(7)18)11-8(23-2)9(25-26(20,21)22)13(6-17,24-11)3-4-14/h5,8-9,11,17H,3-4,6,14H2,1-2H3,(H,15,18,19)(H2,20,21,22)/t8?,9-,11+,13+/m0/s1
InChIKeyNQCVCFPVQNIEKS-OHEXWCEHSA-N
MW395.31 g/mol
LogP-2.05
Rot. Bonds7

About [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 132572560) has the molecular formula C13H22N3O9P and a molecular weight of 395.31 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
PubChem CID132572560
Molecular FormulaC13H22N3O9P
Molecular Weight395.31 g/mol
Exact Mass395.11
IUPAC Name[(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
SMILESCOC1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@](CO)(CCN)[C@H]1OP(=O)(O)O
InChIInChI=1S/C13H22N3O9P/c1-7-5-16(12(19)15-10(7)18)11-8(23-2)9(25-26(20,21)22)13(6-17,24-11)3-4-14/h5,8-9,11,17H,3-4,6,14H2,1-2H3,(H,15,18,19)(H2,20,21,22)/t8?,9-,11+,13+/m0/s1
InChIKeyNQCVCFPVQNIEKS-OHEXWCEHSA-N
XLogP-2.05
TPSA186.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 5-2.05
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

[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 102301531
1-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170213773
1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
[(3R,5S)-4-fluoro-3-hydroxy-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 145106020
5-methyl-1-[(2R,3S,5R,6R)-3,4,6-trimethoxy-9-methyl-1-oxa-9-azaspiro[4.5]decan-2-yl]pyrimidine-2,4-dione
CID 176641455
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 163539028
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
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,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate
CID 169023844
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11383109
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 23729557

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate (CID 132572560) is [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate is COC1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@](CO)(CCN)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is NQCVCFPVQNIEKS-OHEXWCEHSA-N. The full InChI is InChI=1S/C13H22N3O9P/c1-7-5-16(12(19)15-10(7)18)11-8(23-2)9(25-26(20,21)22)13(6-17,24-11)3-4-14/h5,8-9,11,17H,3-4,6,14H2,1-2H3,(H,15,18,19)(H2,20,21,22)/t8?,9-,11+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 395.31 g/mol, XLogP of -2.05, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(2-aminoethyl)-2-(hydroxymethyl)-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 132572560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).