diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione

C10H19N2O13P3 — CID 22823627

IUPACdiphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC[C@@H](C)O2)c(=O)[nH]c1=O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H14N2O3.H5O10P3/c1-6-5-12(10(14)11-9(6)13)8-4-3-7(2)15-8;1-11(2,3)9-13(7,8)10-12(4,5)6/h5,7-8H,3-4H2,1-2H3,(H,11,13,14);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t7-,8-;/m1./s1
InChIKeyFYUOTCIMBCHACX-SCLLHFNJSA-N
MW468.19 g/mol
LogP-0.15
Rot. Bonds5

About diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione

diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 22823627) has the molecular formula C10H19N2O13P3 and a molecular weight of 468.19 g/mol. Its IUPAC name is diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Namediphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID22823627
Molecular FormulaC10H19N2O13P3
Molecular Weight468.19 g/mol
Exact Mass468.01
IUPAC Namediphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC[C@@H](C)O2)c(=O)[nH]c1=O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H14N2O3.H5O10P3/c1-6-5-12(10(14)11-9(6)13)8-4-3-7(2)15-8;1-11(2,3)9-13(7,8)10-12(4,5)6/h5,7-8H,3-4H2,1-2H3,(H,11,13,14);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t7-,8-;/m1./s1
InChIKeyFYUOTCIMBCHACX-SCLLHFNJSA-N
XLogP-0.15
TPSA234.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[amino-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21362276
CID 177488915
CID 177488915
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
CID 11294879
CID 11294879
1-[(5S)-5-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71028658
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;diphosphono hydrogen phosphate
CID 158688600
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70261386

Frequently Asked Questions

What is the IUPAC name of diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 22823627) is diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione is Cc1cn([C@H]2CC[C@@H](C)O2)c(=O)[nH]c1=O.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is FYUOTCIMBCHACX-SCLLHFNJSA-N. The full InChI is InChI=1S/C10H14N2O3.H5O10P3/c1-6-5-12(10(14)11-9(6)13)8-4-3-7(2)15-8;1-11(2,3)9-13(7,8)10-12(4,5)6/h5,7-8H,3-4H2,1-2H3,(H,11,13,14);(H,7,8)(H2,1,2,3)(H2,4,5,6)/t7-,8-;/m1./s1.
What are the key properties of diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione?
diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 468.19 g/mol, XLogP of -0.15, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diphosphono hydrogen phosphate;5-methyl-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 22823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).