[[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H20N3O13P3 — CID 123440071

IUPAC[[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[H]/N=C(\N)CC=NC1OC(C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C9H20N3O13P3/c1-9(7(14)6(13)8(23-9)12-3-2-5(10)11)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,6-8,13-14H,2,4H2,1H3,(H3,10,11)(H,18,19)(H,20,21)(H2,15,16,17)
InChIKeyUANOCOTYQLDKOZ-UHFFFAOYSA-N
MW471.19 g/mol
LogP-1.44
Rot. Bonds10

About [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123440071) has the molecular formula C9H20N3O13P3 and a molecular weight of 471.19 g/mol. Its IUPAC name is [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID123440071
Molecular FormulaC9H20N3O13P3
Molecular Weight471.19 g/mol
Exact Mass471.02
IUPAC Name[[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[H]/N=C(\N)CC=NC1OC(C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C9H20N3O13P3/c1-9(7(14)6(13)8(23-9)12-3-2-5(10)11)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,6-8,13-14H,2,4H2,1H3,(H3,10,11)(H,18,19)(H,20,21)(H2,15,16,17)
InChIKeyUANOCOTYQLDKOZ-UHFFFAOYSA-N
XLogP-1.44
TPSA271.74 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.19
LogP ≤ 5-1.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89495429
[hydroxy(phosphonooxy)phosphoryl] [(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 87772041
[(1,2-dihydroxy-4-methylcyclopentyl)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23390088
[[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155922389
CID 59084172
CID 59084172
[[(5R)-5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166734192
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176809450
[hydroxy(phosphonooxy)phosphoryl] (1,2,3-trihydroxycyclohexyl) hydrogen phosphate
CID 57309877
[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
[[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123334891
CID 159227019
CID 159227019
[[(2S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129280932

Frequently Asked Questions

What is the IUPAC name of [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123440071) is [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [H]/N=C(\N)CC=NC1OC(C)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.
What is the InChIKey of [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is UANOCOTYQLDKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N3O13P3/c1-9(7(14)6(13)8(23-9)12-3-2-5(10)11)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,6-8,13-14H,2,4H2,1H3,(H3,10,11)(H,18,19)(H,20,21)(H2,15,16,17).
What are the key properties of [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 471.19 g/mol, XLogP of -1.44, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(3-amino-3-iminopropylidene)amino]-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123440071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).