2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C15H27N2O10P — CID 67605340

IUPAC2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)(CO)CO.Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O8P.C5H12O2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;1-5(2,3-6)4-7/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);6-7H,3-4H2,1-2H3/t6-,7+,8+;/m0./s1
InChIKeyQCNAQDLVVUMMER-HNPMAXIBSA-N
MW426.36 g/mol
LogP-1.40
Rot. Bonds6

About 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 67605340) has the molecular formula C15H27N2O10P and a molecular weight of 426.36 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID67605340
Molecular FormulaC15H27N2O10P
Molecular Weight426.36 g/mol
Exact Mass426.14
IUPAC Name2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)(CO)CO.Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H15N2O8P.C5H12O2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;1-5(2,3-6)4-7/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);6-7H,3-4H2,1-2H3/t6-,7+,8+;/m0./s1
InChIKeyQCNAQDLVVUMMER-HNPMAXIBSA-N
XLogP-1.40
TPSA191.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
hydroxymethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 10382350
2-hydroxyethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175517559
2-hydroxyethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 67262482
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;2-methoxyacetic acid
CID 67607703
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 67605340) is 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is CC(C)(CO)CO.Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is QCNAQDLVVUMMER-HNPMAXIBSA-N. The full InChI is InChI=1S/C10H15N2O8P.C5H12O2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;1-5(2,3-6)4-7/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);6-7H,3-4H2,1-2H3/t6-,7+,8+;/m0./s1.
What are the key properties of 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 426.36 g/mol, XLogP of -1.40, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 67605340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).