(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol

C21H25N5O4 — CID 151228883

IUPAC(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C)N1CN=C2C1=NC=NC2(N)C1=CCc2ccccc21
InChIInChI=1S/C21H25N5O4/c1-20(18(29-2)16(28)15(9-27)30-20)26-11-24-17-19(26)23-10-25-21(17,22)14-8-7-12-5-3-4-6-13(12)14/h3-6,8,10,15-16,18,27-28H,7,9,11,22H2,1-2H3/t15-,16-,18-,20-,21?/m1/s1
InChIKeyNNVVMZZGZCLZMK-WGPPXECVSA-N
MW411.46 g/mol
LogP-0.08
Rot. Bonds4

About (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol

(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol (PubChem CID 151228883) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
PubChem CID151228883
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C)N1CN=C2C1=NC=NC2(N)C1=CCc2ccccc21
InChIInChI=1S/C21H25N5O4/c1-20(18(29-2)16(28)15(9-27)30-20)26-11-24-17-19(26)23-10-25-21(17,22)14-8-7-12-5-3-4-6-13(12)14/h3-6,8,10,15-16,18,27-28H,7,9,11,22H2,1-2H3/t15-,16-,18-,20-,21?/m1/s1
InChIKeyNNVVMZZGZCLZMK-WGPPXECVSA-N
XLogP-0.08
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4R,5R)-5-[6-amino-6-(1,2-dihydroacenaphthylen-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 150766266
(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 139650701
(2R,3R,4S,5R)-2-[6-amino-6-(3-hydroxyphenyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154089917
(2R,3R,4S,5R)-2-[6-amino-6-(1-phenylpropyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154268000
(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474
[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 175775733
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-purin-6-ol
CID 149159017
[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 162535210
(2R,3R,4R,5R)-5-[6-amino-6-[(1R,6R)-6-thiophen-2-ylcyclohex-3-en-1-yl]-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 151086922
(2R,3R,4S,5R)-2-[6-amino-6-(2-methyl-3H-furan-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174664969
[6-amino-9-[(2S,4R,5S)-2-amino-5-(hydroxymethyl)-4-trityloxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 150387768

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol (CID 151228883) is (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@]1(C)N1CN=C2C1=NC=NC2(N)C1=CCc2ccccc21.
What is the InChIKey of (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol?
The InChIKey is NNVVMZZGZCLZMK-WGPPXECVSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-20(18(29-2)16(28)15(9-27)30-20)26-11-24-17-19(26)23-10-25-21(17,22)14-8-7-12-5-3-4-6-13(12)14/h3-6,8,10,15-16,18,27-28H,7,9,11,22H2,1-2H3/t15-,16-,18-,20-,21?/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol has a molecular weight of 411.46 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[6-amino-6-(3H-inden-1-yl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol is sourced from PubChem (CID 151228883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).