(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H22N6O4 — CID 67923833

IUPAC(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCN4CC=CC4)ncnc32)C(O)C1O
InChIInChI=1S/C16H22N6O4/c23-7-10-12(24)13(25)16(26-10)22-9-20-11-14(18-8-19-15(11)22)17-3-6-21-4-1-2-5-21/h1-2,8-10,12-13,16,23-25H,3-7H2,(H,17,18,19)/t10-,12?,13?,16-/m1/s1
InChIKeyQKABTHMVCFQZRG-VHBSBENZSA-N
MW362.39 g/mol
LogP-1.28
Rot. Bonds6

About (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67923833) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID67923833
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCN4CC=CC4)ncnc32)C(O)C1O
InChIInChI=1S/C16H22N6O4/c23-7-10-12(24)13(25)16(26-10)22-9-20-11-14(18-8-19-15(11)22)17-3-6-21-4-1-2-5-21/h1-2,8-10,12-13,16,23-25H,3-7H2,(H,17,18,19)/t10-,12?,13?,16-/m1/s1
InChIKeyQKABTHMVCFQZRG-VHBSBENZSA-N
XLogP-1.28
TPSA128.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-(hydroxymethyl)-5-[6-(2-imidazol-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
CID 67923835
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
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
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
CID 67942798
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 71267822
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67923833) is (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCN4CC=CC4)ncnc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QKABTHMVCFQZRG-VHBSBENZSA-N. The full InChI is InChI=1S/C16H22N6O4/c23-7-10-12(24)13(25)16(26-10)22-9-20-11-14(18-8-19-15(11)22)17-3-6-21-4-1-2-5-21/h1-2,8-10,12-13,16,23-25H,3-7H2,(H,17,18,19)/t10-,12?,13?,16-/m1/s1.
What are the key properties of (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 362.39 g/mol, XLogP of -1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67923833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).