2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium

C16H27N6O3+ — CID 149170503

IUPAC2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium
SMILESCC(C)NC[C@@H]1C[C@@H](OC(C)(C)[OH2+])[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C16H26N6O3/c1-9(2)18-6-10-5-11(25-16(3,4)23)15(24-10)22-8-21-12-13(17)19-7-20-14(12)22/h7-11,15,18,23H,5-6H2,1-4H3,(H2,17,19,20)/p+1/t10-,11+,15+/m0/s1
InChIKeyWYYSTUCYZVHACI-FIXISWKDSA-O
MW351.43 g/mol
LogP0.54
Rot. Bonds6

About 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium

2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium (PubChem CID 149170503) has the molecular formula C16H27N6O3+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium.

Molecular Properties

Compound Name2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium
PubChem CID149170503
Molecular FormulaC16H27N6O3+
Molecular Weight351.43 g/mol
Exact Mass351.21
IUPAC Name2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium
SMILESCC(C)NC[C@@H]1C[C@@H](OC(C)(C)[OH2+])[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C16H26N6O3/c1-9(2)18-6-10-5-11(25-16(3,4)23)15(24-10)22-8-21-12-13(17)19-7-20-14(12)22/h7-11,15,18,23H,5-6H2,1-4H3,(H2,17,19,20)/p+1/t10-,11+,15+/m0/s1
InChIKeyWYYSTUCYZVHACI-FIXISWKDSA-O
XLogP0.54
TPSA123.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

9-[(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-amine
CID 163886301
9-[3-hydroperoxy-5-(hydroperoxymethyl)oxolan-2-yl]purin-6-amine
CID 88990119
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
CID 155058716
[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite
CID 144900448
(2R,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolan-3-ol
CID 91227656
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
9-[6-[(propan-2-ylamino)methyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-amine
CID 123537196
[2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
CID 53463706
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium?
The IUPAC name of 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium (CID 149170503) is 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium.
What is the SMILES notation for 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium?
The canonical SMILES for 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium is CC(C)NC[C@@H]1C[C@@H](OC(C)(C)[OH2+])[C@H](n2cnc3c(N)ncnc32)O1.
What is the InChIKey of 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium?
The InChIKey is WYYSTUCYZVHACI-FIXISWKDSA-O. The full InChI is InChI=1S/C16H26N6O3/c1-9(2)18-6-10-5-11(25-16(3,4)23)15(24-10)22-8-21-12-13(17)19-7-20-14(12)22/h7-11,15,18,23H,5-6H2,1-4H3,(H2,17,19,20)/p+1/t10-,11+,15+/m0/s1.
What are the key properties of 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium?
2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium has a molecular weight of 351.43 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-yl]oxypropan-2-yloxidanium is sourced from PubChem (CID 149170503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).