(2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H22N6O4 — CID 15690127

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NC2Cc3ccccc3C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22N6O4/c20-16-13-17(25(8-21-13)18-15(28)14(27)12(7-26)29-18)24-19(23-16)22-11-5-9-3-1-2-4-10(9)6-11/h1-4,8,11-12,14-15,18,26-28H,5-7H2,(H3,20,22,23,24)/t12-,14-,15-,18-/m1/s1
InChIKeyVRTUKBNLDWESNL-SCFUHWHPSA-N
MW398.42 g/mol
LogP-0.40
Rot. Bonds4

About (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 15690127) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID15690127
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(NC2Cc3ccccc3C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22N6O4/c20-16-13-17(25(8-21-13)18-15(28)14(27)12(7-26)29-18)24-19(23-16)22-11-5-9-3-1-2-4-10(9)6-11/h1-4,8,11-12,14-15,18,26-28H,5-7H2,(H3,20,22,23,24)/t12-,14-,15-,18-/m1/s1
InChIKeyVRTUKBNLDWESNL-SCFUHWHPSA-N
XLogP-0.40
TPSA151.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67567563
(2R,3R,4S,5R)-2-[6-amino-2-(2-benzylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850470
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036617
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(3R,4S,5R)-2-[6-amino-2-(3-hydroxypropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876513
(3R,4S,5R)-2-[6-amino-2-(2-propan-2-ylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876626
(2R,3R,4S,5R)-2-[6-amino-2-(3-aminopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10617043
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 15690127) is (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(NC2Cc3ccccc3C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VRTUKBNLDWESNL-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H22N6O4/c20-16-13-17(25(8-21-13)18-15(28)14(27)12(7-26)29-18)24-19(23-16)22-11-5-9-3-1-2-4-10(9)6-11/h1-4,8,11-12,14-15,18,26-28H,5-7H2,(H3,20,22,23,24)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 398.42 g/mol, XLogP of -0.40, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-(2,3-dihydro-1H-inden-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 15690127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).