(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol

C12H17IN6O3 — CID 172538583

IUPAC(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol
SMILESNCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CI)C(O)[C@@H]1O
InChIInChI=1S/C12H17IN6O3/c13-3-6-8(20)9(21)12(22-6)19-5-18-7-10(15-2-1-14)16-4-17-11(7)19/h4-6,8-9,12,20-21H,1-3,14H2,(H,15,16,17)/t6-,8?,9+,12-/m1/s1
InChIKeyYZYUHMVOBXAFFU-WURNFRPNSA-N
MW420.21 g/mol
LogP-0.75
Rot. Bonds5

About (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol

(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol (PubChem CID 172538583) has the molecular formula C12H17IN6O3 and a molecular weight of 420.21 g/mol. Its IUPAC name is (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol
PubChem CID172538583
Molecular FormulaC12H17IN6O3
Molecular Weight420.21 g/mol
Exact Mass420.04
IUPAC Name(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol
SMILESNCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CI)C(O)[C@@H]1O
InChIInChI=1S/C12H17IN6O3/c13-3-6-8(20)9(21)12(22-6)19-5-18-7-10(15-2-1-14)16-4-17-11(7)19/h4-6,8-9,12,20-21H,1-3,14H2,(H,15,16,17)/t6-,8?,9+,12-/m1/s1
InChIKeyYZYUHMVOBXAFFU-WURNFRPNSA-N
XLogP-0.75
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 57222709
(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923833
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 175677371
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443
2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
CID 67942798

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol (CID 172538583) is (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol is NCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CI)C(O)[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol?
The InChIKey is YZYUHMVOBXAFFU-WURNFRPNSA-N. The full InChI is InChI=1S/C12H17IN6O3/c13-3-6-8(20)9(21)12(22-6)19-5-18-7-10(15-2-1-14)16-4-17-11(7)19/h4-6,8-9,12,20-21H,1-3,14H2,(H,15,16,17)/t6-,8?,9+,12-/m1/s1.
What are the key properties of (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol?
(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol has a molecular weight of 420.21 g/mol, XLogP of -0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol is sourced from PubChem (CID 172538583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).