[(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium

C15H22N6O5P+ — CID 154993376

IUPAC[(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium
SMILESC[P+](=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@](C)(O)C1O
InChIInChI=1S/C15H22N6O5P/c1-15(23)10(22)8(5-25-27(2)24)26-13(15)21-6-17-9-11(18-7-3-4-7)19-14(16)20-12(9)21/h6-8,10,13,22-23H,3-5H2,1-2H3,(H3,16,18,19,20)/q+1/t8-,10?,13-,15-/m1/s1
InChIKeyXXBPFLDAFMSOPF-FVPKCRQSSA-N
MW397.35 g/mol
LogP0.38
Rot. Bonds6

About [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium

[(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium (PubChem CID 154993376) has the molecular formula C15H22N6O5P+ and a molecular weight of 397.35 g/mol. Its IUPAC name is [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium
PubChem CID154993376
Molecular FormulaC15H22N6O5P+
Molecular Weight397.35 g/mol
Exact Mass397.14
IUPAC Name[(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium
SMILESC[P+](=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@](C)(O)C1O
InChIInChI=1S/C15H22N6O5P/c1-15(23)10(22)8(5-25-27(2)24)26-13(15)21-6-17-9-11(18-7-3-4-7)19-14(16)20-12(9)21/h6-8,10,13,22-23H,3-5H2,1-2H3,(H3,16,18,19,20)/q+1/t8-,10?,13-,15-/m1/s1
InChIKeyXXBPFLDAFMSOPF-FVPKCRQSSA-N
XLogP0.38
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate
CID 169425948
ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 53476340
[(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,3R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(methoxymethyl)-3-methyloxolane-3,4-diol
CID 137381020
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol
CID 42625615
(2R,3R,4R,5R)-2-(2-amino-6-cyclopropylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10381382
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(1S,2R,3R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
CID 102392372
2-(2,6-diaminopurin-9-yl)-5-[[ethyl-(propan-2-ylamino)phosphoryl]oxymethyl]-3-methyloxolane-3,4-diol
CID 91340367
[[[(2R,3R,4R,5R)-5-(2-amino-6-oxidopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 122214397
(E)-[4-[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylmethylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxido-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]hydrazinylidene]phosphanium
CID 142752285

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium?
The IUPAC name of [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium (CID 154993376) is [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium.
What is the SMILES notation for [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium?
The canonical SMILES for [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium is C[P+](=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@](C)(O)C1O.
What is the InChIKey of [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium?
The InChIKey is XXBPFLDAFMSOPF-FVPKCRQSSA-N. The full InChI is InChI=1S/C15H22N6O5P/c1-15(23)10(22)8(5-25-27(2)24)26-13(15)21-6-17-9-11(18-7-3-4-7)19-14(16)20-12(9)21/h6-8,10,13,22-23H,3-5H2,1-2H3,(H3,16,18,19,20)/q+1/t8-,10?,13-,15-/m1/s1.
What are the key properties of [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium?
[(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium has a molecular weight of 397.35 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-methyl-oxophosphanium is sourced from PubChem (CID 154993376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).