[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid

C16H26N5O6P — CID 146506625

IUPAC[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(C)(C)C)ncnc32)O[C@@H]1COCP(=O)(O)O
InChIInChI=1S/C16H26N5O6P/c1-9-10(5-26-8-28(23,24)25)27-15(12(9)22)21-7-19-11-13(20-16(2,3)4)17-6-18-14(11)21/h6-7,9-10,12,15,22H,5,8H2,1-4H3,(H,17,18,20)(H2,23,24,25)/t9-,10-,12-,15-/m1/s1
InChIKeyWFEYYOOPRSGSTI-NDLNZWKESA-N
MW415.39 g/mol
LogP1.08
Rot. Bonds6

About [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid

[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146506625) has the molecular formula C16H26N5O6P and a molecular weight of 415.39 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146506625
Molecular FormulaC16H26N5O6P
Molecular Weight415.39 g/mol
Exact Mass415.16
IUPAC Name[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid
SMILESC[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(C)(C)C)ncnc32)O[C@@H]1COCP(=O)(O)O
InChIInChI=1S/C16H26N5O6P/c1-9-10(5-26-8-28(23,24)25)27-15(12(9)22)21-7-19-11-13(20-16(2,3)4)17-6-18-14(11)21/h6-7,9-10,12,15,22H,5,8H2,1-4H3,(H,17,18,20)(H2,23,24,25)/t9-,10-,12-,15-/m1/s1
InChIKeyWFEYYOOPRSGSTI-NDLNZWKESA-N
XLogP1.08
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[[4-hydroxy-3-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 123772992
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
CID 146472908
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146507074
[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473097
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472837
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
CID 146472915
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 158104359

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid (CID 146506625) is [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid is C[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(C)(C)C)ncnc32)O[C@@H]1COCP(=O)(O)O.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is WFEYYOOPRSGSTI-NDLNZWKESA-N. The full InChI is InChI=1S/C16H26N5O6P/c1-9-10(5-26-8-28(23,24)25)27-15(12(9)22)21-7-19-11-13(20-16(2,3)4)17-6-18-14(11)21/h6-7,9-10,12,15,22H,5,8H2,1-4H3,(H,17,18,20)(H2,23,24,25)/t9-,10-,12-,15-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid?
[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 415.39 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146506625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).