[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C10H18N2O11P2 — CID 156589497

IUPAC[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCC1CN([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O
InChIInChI=1S/C10H18N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h5-8H,2-4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t5?,6-,7+,8+/m0/s1
InChIKeyGNYPWLYPFKORQA-UNYLCCJPSA-N
MW404.21 g/mol
LogP-1.12
Rot. Bonds6

About [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 156589497) has the molecular formula C10H18N2O11P2 and a molecular weight of 404.21 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID156589497
Molecular FormulaC10H18N2O11P2
Molecular Weight404.21 g/mol
Exact Mass404.04
IUPAC Name[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCC1CN([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O
InChIInChI=1S/C10H18N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h5-8H,2-4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t5?,6-,7+,8+/m0/s1
InChIKeyGNYPWLYPFKORQA-UNYLCCJPSA-N
XLogP-1.12
TPSA192.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 156592060
CID 156592060
[3-[hydroxy-[[4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 10189666
trisodium;tris((2R,3S,5R)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-olate)
CID 122130824
1-[5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 45052348
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] acetate
CID 146674809
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135506352
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594897
1-[(2R,4S,5S)-5-(fluoromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594917
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate
CID 126842600
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 45052296
[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 117064858

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 156589497) is [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is CC1CN([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)C(=O)NC1=O.
What is the InChIKey of [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is GNYPWLYPFKORQA-UNYLCCJPSA-N. The full InChI is InChI=1S/C10H18N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h5-8H,2-4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t5?,6-,7+,8+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 404.21 g/mol, XLogP of -1.12, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 156589497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).