[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid

C13H19N6O4P — CID 70147461

IUPAC[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid
SMILESNc1nc(NC2CC2)c2ncn(C[C@H]3CC[C@@H](P(=O)(O)O)O3)c2n1
InChIInChI=1S/C13H19N6O4P/c14-13-17-11(16-7-1-2-7)10-12(18-13)19(6-15-10)5-8-3-4-9(23-8)24(20,21)22/h6-9H,1-5H2,(H2,20,21,22)(H3,14,16,17,18)/t8-,9-/m1/s1
InChIKeyGUXXJGMYOVVLST-RKDXNWHRSA-N
MW354.31 g/mol
LogP0.67
Rot. Bonds5

About [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid

[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid (PubChem CID 70147461) has the molecular formula C13H19N6O4P and a molecular weight of 354.31 g/mol. Its IUPAC name is [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid
PubChem CID70147461
Molecular FormulaC13H19N6O4P
Molecular Weight354.31 g/mol
Exact Mass354.12
IUPAC Name[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid
SMILESNc1nc(NC2CC2)c2ncn(C[C@H]3CC[C@@H](P(=O)(O)O)O3)c2n1
InChIInChI=1S/C13H19N6O4P/c14-13-17-11(16-7-1-2-7)10-12(18-13)19(6-15-10)5-8-3-4-9(23-8)24(20,21)22/h6-9H,1-5H2,(H2,20,21,22)(H3,14,16,17,18)/t8-,9-/m1/s1
InChIKeyGUXXJGMYOVVLST-RKDXNWHRSA-N
XLogP0.67
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid
CID 70148644
9-[5-(aminomethyl)oxolan-2-yl]-6-N-cyclopropylpurine-2,6-diamine
CID 123996190
[(2S,5R)-5-[2-amino-6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 56967848
[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid
CID 10202127
[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate
CID 90079247
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
CID 90869359
sodium [(2R,4S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hydrogen phosphate
CID 169425948
[(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid
CID 10291546
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
[(2R,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-6-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 170455114
(2R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]pentane-1,3,4-triol
CID 71004119
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid?
The IUPAC name of [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid (CID 70147461) is [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid.
What is the SMILES notation for [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid?
The canonical SMILES for [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid is Nc1nc(NC2CC2)c2ncn(C[C@H]3CC[C@@H](P(=O)(O)O)O3)c2n1.
What is the InChIKey of [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid?
The InChIKey is GUXXJGMYOVVLST-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H19N6O4P/c14-13-17-11(16-7-1-2-7)10-12(18-13)19(6-15-10)5-8-3-4-9(23-8)24(20,21)22/h6-9H,1-5H2,(H2,20,21,22)(H3,14,16,17,18)/t8-,9-/m1/s1.
What are the key properties of [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid?
[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid has a molecular weight of 354.31 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid is sourced from PubChem (CID 70147461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).