[[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H23N6O12P3 — CID 138473702

IUPAC[[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=Nc1c(/C(N)=N/C)ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)N
InChIInChI=1S/C12H23N6O12P3/c1-12(14)8(19)6(4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(12)18-5-17-7(9(13)15-2)10(18)16-3/h5-6,8,11,19H,3-4,14H2,1-2H3,(H2,13,15)(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,11-,12-/m1/s1
InChIKeyUEFMSQLNHIELEB-YUTYNTIBSA-N
MW536.27 g/mol
LogP-1.13
Rot. Bonds10

About [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 138473702) has the molecular formula C12H23N6O12P3 and a molecular weight of 536.27 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID138473702
Molecular FormulaC12H23N6O12P3
Molecular Weight536.27 g/mol
Exact Mass536.06
IUPAC Name[[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=Nc1c(/C(N)=N/C)ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)N
InChIInChI=1S/C12H23N6O12P3/c1-12(14)8(19)6(4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(12)18-5-17-7(9(13)15-2)10(18)16-3/h5-6,8,11,19H,3-4,14H2,1-2H3,(H2,13,15)(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,11-,12-/m1/s1
InChIKeyUEFMSQLNHIELEB-YUTYNTIBSA-N
XLogP-1.13
TPSA283.86 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.27
LogP ≤ 5-1.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[[5-(5-amino-4-carbamoylimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53462799
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136644671
[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157482
[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 141260308
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 139293637
[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90339294
CID 159227019
CID 159227019
[[(2R,3R,4R,5R)-5-(4-amino-5-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91063794
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-carbamoyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;tetrakis(N,N-diethylethanamine)
CID 66575718
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138702569

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 138473702) is [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=Nc1c(/C(N)=N/C)ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]1(C)N.
What is the InChIKey of [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is UEFMSQLNHIELEB-YUTYNTIBSA-N. The full InChI is InChI=1S/C12H23N6O12P3/c1-12(14)8(19)6(4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(12)18-5-17-7(9(13)15-2)10(18)16-3/h5-6,8,11,19H,3-4,14H2,1-2H3,(H2,13,15)(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,11-,12-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 536.27 g/mol, XLogP of -1.13, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-4-amino-3-hydroxy-4-methyl-5-[4-(N'-methylcarbamimidoyl)-5-(methylideneamino)imidazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 138473702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).