(2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol

C24H26N6O4 — CID 11554435

IUPAC(2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](Cn2cnc3c(Nc4ccccc4)nc(NCc4ccccc4)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H26N6O4/c31-13-18-21(33)20(32)17(34-18)12-30-14-26-19-22(27-16-9-5-2-6-10-16)28-24(29-23(19)30)25-11-15-7-3-1-4-8-15/h1-10,14,17-18,20-21,31-33H,11-13H2,(H2,25,27,28,29)/t17-,18+,20+,21+/m0/s1
InChIKeyXLJZWGFWUQANFA-UYWIDEMCSA-N
MW462.51 g/mol
LogP1.66
Rot. Bonds8

About (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11554435) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11554435
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name(2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](Cn2cnc3c(Nc4ccccc4)nc(NCc4ccccc4)nc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H26N6O4/c31-13-18-21(33)20(32)17(34-18)12-30-14-26-19-22(27-16-9-5-2-6-10-16)28-24(29-23(19)30)25-11-15-7-3-1-4-8-15/h1-10,14,17-18,20-21,31-33H,11-13H2,(H2,25,27,28,29)/t17-,18+,20+,21+/m0/s1
InChIKeyXLJZWGFWUQANFA-UYWIDEMCSA-N
XLogP1.66
TPSA137.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R,4S,5R)-2-[2-anilino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874233
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 102067546
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2S,3R,4S,5R)-2-(2-anilino-6-chloropurin-9-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 121230672
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
CID 10503846
(2R,3S,4R,5R)-2-[2-azido-6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90986939
(3R,4S,5R)-2-[2-anilino-6-[[2-(3,5-dimethoxyphenyl)-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874163
3-[[6-(benzylamino)-9-ethylpurin-2-yl]amino]propane-1,2-diol
CID 78323721
(2S,3S,5R)-2-[4-(benzylamino)imidazo[4,5-c]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163666924
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11554435) is (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](Cn2cnc3c(Nc4ccccc4)nc(NCc4ccccc4)nc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XLJZWGFWUQANFA-UYWIDEMCSA-N. The full InChI is InChI=1S/C24H26N6O4/c31-13-18-21(33)20(32)17(34-18)12-30-14-26-19-22(27-16-9-5-2-6-10-16)28-24(29-23(19)30)25-11-15-7-3-1-4-8-15/h1-10,14,17-18,20-21,31-33H,11-13H2,(H2,25,27,28,29)/t17-,18+,20+,21+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 462.51 g/mol, XLogP of 1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-[[6-anilino-2-(benzylamino)purin-9-yl]methyl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11554435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).