(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C16H18N6O4 — CID 57098518

IUPAC(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(Nc1ccccc1)n2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C16H18N6O4/c17-13-10-14(19-7-18-13)22(15-12(25)11(24)9(6-23)26-15)16(21-10)20-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,23-25H,6H2,(H,20,21)(H2,17,18,19)/t9-,11?,12?,15-/m1/s1
InChIKeyZLPPPFWZUAKOBV-HGOJYGERSA-N
MW358.36 g/mol
LogP-0.24
Rot. Bonds4

About (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57098518) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57098518
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(Nc1ccccc1)n2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C16H18N6O4/c17-13-10-14(19-7-18-13)22(15-12(25)11(24)9(6-23)26-15)16(21-10)20-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,23-25H,6H2,(H,20,21)(H2,17,18,19)/t9-,11?,12?,15-/m1/s1
InChIKeyZLPPPFWZUAKOBV-HGOJYGERSA-N
XLogP-0.24
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
2-[6-amino-8-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 4599830
(2R,3R,4S,5R)-2-[6-amino-8-(2-phenoxyethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034992
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953
(2R,3R,4S,5R)-2-[6-amino-8-[(3-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737963
(2R,3R,4S,5R)-2-(6-amino-8-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14702123
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
2-[6-amino-8-(2-phenylethenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 74033344
2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 3581878
(2R,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 136749483

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 57098518) is (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(Nc1ccccc1)n2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZLPPPFWZUAKOBV-HGOJYGERSA-N. The full InChI is InChI=1S/C16H18N6O4/c17-13-10-14(19-7-18-13)22(15-12(25)11(24)9(6-23)26-15)16(21-10)20-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,23-25H,6H2,(H,20,21)(H2,17,18,19)/t9-,11?,12?,15-/m1/s1.
What are the key properties of (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 358.36 g/mol, XLogP of -0.24, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57098518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).