[[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H20N3O12P3 — CID 166734192

IUPAC[[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC/N=C(N)/C=C\N(C=O)[C@H]1CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C10H20N3O12P3/c1-12-9(11)4-5-13(7-14)10-3-2-8(23-10)6-22-27(18,19)25-28(20,21)24-26(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H2,11,12)(H,18,19)(H,20,21)(H2,15,16,17)/b5-4-/t8?,10-/m1/s1
InChIKeyKCRNYZBTHASRFR-AZDKXLJASA-N
MW467.20 g/mol
LogP-0.21
Rot. Bonds11

About [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 166734192) has the molecular formula C10H20N3O12P3 and a molecular weight of 467.20 g/mol. Its IUPAC name is [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID166734192
Molecular FormulaC10H20N3O12P3
Molecular Weight467.20 g/mol
Exact Mass467.03
IUPAC Name[[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC/N=C(N)/C=C\N(C=O)[C@H]1CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C10H20N3O12P3/c1-12-9(11)4-5-13(7-14)10-3-2-8(23-10)6-22-27(18,19)25-28(20,21)24-26(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H2,11,12)(H,18,19)(H,20,21)(H2,15,16,17)/b5-4-/t8?,10-/m1/s1
InChIKeyKCRNYZBTHASRFR-AZDKXLJASA-N
XLogP-0.21
TPSA227.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

(Z)-N'-ethenyl-3-[[5-[(hydroxy-methyl-methylidene-λ5-phosphanyl)oxymethyl]oxolan-2-yl]-methylamino]prop-2-enimidamide
CID 137398661
[[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129286932
N-[(Z)-3-amino-3-methyliminoprop-1-enyl]-N-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 144532442
CID 147341265
CID 147341265
(Z)-3-[formyl-[5-(methoxymethyl)oxolan-2-yl]amino]-N-methyl-N-prop-2-ynylprop-2-enamide
CID 177166470
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 144869907
[hydroxy-[[(2S,5R)-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 118150973
[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129152323
[hydroxy-[[(2S,5R)-5-[5-methyl-2,4-dioxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 87103924
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227

Frequently Asked Questions

What is the IUPAC name of [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 166734192) is [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C/N=C(N)/C=C\N(C=O)[C@H]1CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KCRNYZBTHASRFR-AZDKXLJASA-N. The full InChI is InChI=1S/C10H20N3O12P3/c1-12-9(11)4-5-13(7-14)10-3-2-8(23-10)6-22-27(18,19)25-28(20,21)24-26(15,16)17/h4-5,7-8,10H,2-3,6H2,1H3,(H2,11,12)(H,18,19)(H,20,21)(H2,15,16,17)/b5-4-/t8?,10-/m1/s1.
What are the key properties of [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 467.20 g/mol, XLogP of -0.21, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 166734192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).