[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H19N2O13P3 — CID 163597996

IUPAC[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=NCOC1C[C@H](NC(C)=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H19N2O13P3/c1-6(12)11-9-3-7(20-5-10-2)8(22-9)4-21-26(16,17)24-27(18,19)23-25(13,14)15/h7-9H,2-5H2,1H3,(H,11,12)(H,16,17)(H,18,19)(H2,13,14,15)/t7?,8-,9-/m1/s1
InChIKeyGVDLZQOAYYWDGY-CFCGPWAMSA-N
MW456.17 g/mol
LogP-0.38
Rot. Bonds11

About [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 163597996) has the molecular formula C9H19N2O13P3 and a molecular weight of 456.17 g/mol. Its IUPAC name is [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID163597996
Molecular FormulaC9H19N2O13P3
Molecular Weight456.17 g/mol
Exact Mass456.01
IUPAC Name[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=NCOC1C[C@H](NC(C)=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H19N2O13P3/c1-6(12)11-9-3-7(20-5-10-2)8(22-9)4-21-26(16,17)24-27(18,19)23-25(13,14)15/h7-9H,2-5H2,1H3,(H,11,12)(H,16,17)(H,18,19)(H2,13,14,15)/t7?,8-,9-/m1/s1
InChIKeyGVDLZQOAYYWDGY-CFCGPWAMSA-N
XLogP-0.38
TPSA219.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.17
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164978112
CID 147341265
CID 147341265
CID 147499014
CID 147499014
3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate
CID 87089279
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
CID 59084172
CID 59084172
CID 158606608
CID 158606608
[[(3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829
CID 166057526
CID 166057526
CID 167657546
CID 167657546
[hydroxy-[[(3S)-5-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(sulfanylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 130270395
CID 161379011
CID 161379011

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 163597996) is [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=NCOC1C[C@H](NC(C)=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GVDLZQOAYYWDGY-CFCGPWAMSA-N. The full InChI is InChI=1S/C9H19N2O13P3/c1-6(12)11-9-3-7(20-5-10-2)8(22-9)4-21-26(16,17)24-27(18,19)23-25(13,14)15/h7-9H,2-5H2,1H3,(H,11,12)(H,16,17)(H,18,19)(H2,13,14,15)/t7?,8-,9-/m1/s1.
What are the key properties of [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 456.17 g/mol, XLogP of -0.38, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 163597996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).