[(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C12H23N4O8P — CID 174033171

IUPAC[(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC=N[C@H]1CC(O)[C@@H](COP(=O)(O)OC2C[C@H](N=CN)O[C@@H]2CO)O1
InChIInChI=1S/C12H23N4O8P/c13-5-15-11-1-7(18)10(23-11)4-21-25(19,20)24-8-2-12(16-6-14)22-9(8)3-17/h5-12,17-18H,1-4H2,(H2,13,15)(H2,14,16)(H,19,20)/t7?,8?,9-,10-,11-,12-/m1/s1
InChIKeyRRLHOUILCGQFIT-IVWMKOAXSA-N
MW382.31 g/mol
LogP-1.95
Rot. Bonds8

About [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 174033171) has the molecular formula C12H23N4O8P and a molecular weight of 382.31 g/mol. Its IUPAC name is [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID174033171
Molecular FormulaC12H23N4O8P
Molecular Weight382.31 g/mol
Exact Mass382.13
IUPAC Name[(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNC=N[C@H]1CC(O)[C@@H](COP(=O)(O)OC2C[C@H](N=CN)O[C@@H]2CO)O1
InChIInChI=1S/C12H23N4O8P/c13-5-15-11-1-7(18)10(23-11)4-21-25(19,20)24-8-2-12(16-6-14)22-9(8)3-17/h5-12,17-18H,1-4H2,(H2,13,15)(H2,14,16)(H,19,20)/t7?,8?,9-,10-,11-,12-/m1/s1
InChIKeyRRLHOUILCGQFIT-IVWMKOAXSA-N
XLogP-1.95
TPSA191.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

CID 91242813
CID 91242813
[(2R,4S,5R)-5-amino-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,5R)-5-amino-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 118524193
[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 11967651
2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
CID 22894604
[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 158638730
[(2S,3R)-2-(hydroxymethyl)oxolan-3-yl] [(2S,3S)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 101369485
[[[5-[(3-amino-2-fluoro-3-oxopropylidene)amino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] dimethyl phosphate
CID 123637867
CID 20609290
CID 20609290
[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl hydrogen phosphate;2-amino-3,7-dihydropurine-6-thione
CID 174977825
2-[[[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
CID 22894603
[(2R,3S,5R)-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 10460779
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] hydrogen phosphate
CID 167592048

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 174033171) is [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is NC=N[C@H]1CC(O)[C@@H](COP(=O)(O)OC2C[C@H](N=CN)O[C@@H]2CO)O1.
What is the InChIKey of [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is RRLHOUILCGQFIT-IVWMKOAXSA-N. The full InChI is InChI=1S/C12H23N4O8P/c13-5-15-11-1-7(18)10(23-11)4-21-25(19,20)24-8-2-12(16-6-14)22-9(8)3-17/h5-12,17-18H,1-4H2,(H2,13,15)(H2,14,16)(H,19,20)/t7?,8?,9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 382.31 g/mol, XLogP of -1.95, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(aminomethylideneamino)-2-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(aminomethylideneamino)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 174033171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).