(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol

C23H21N7O3 — CID 58996867

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](Cn2c(-c3ccccc3)nc3ccccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H21N7O3/c24-20-17-22(26-11-25-20)30(12-27-17)23-19(32)18(31)16(33-23)10-29-15-9-5-4-8-14(15)28-21(29)13-6-2-1-3-7-13/h1-9,11-12,16,18-19,23,31-32H,10H2,(H2,24,25,26)/t16-,18-,19-,23-/m1/s1
InChIKeyPOBZXEOXGTYGRS-DYVMYPEFSA-N
MW443.47 g/mol
LogP1.74
Rot. Bonds4

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol (PubChem CID 58996867) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol
PubChem CID58996867
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](Cn2c(-c3ccccc3)nc3ccccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H21N7O3/c24-20-17-22(26-11-25-20)30(12-27-17)23-19(32)18(31)16(33-23)10-29-15-9-5-4-8-14(15)28-21(29)13-6-2-1-3-7-13/h1-9,11-12,16,18-19,23,31-32H,10H2,(H2,24,25,26)/t16-,18-,19-,23-/m1/s1
InChIKeyPOBZXEOXGTYGRS-DYVMYPEFSA-N
XLogP1.74
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 87074451
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
CID 59996248
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol (CID 58996867) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](Cn2c(-c3ccccc3)nc3ccccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol?
The InChIKey is POBZXEOXGTYGRS-DYVMYPEFSA-N. The full InChI is InChI=1S/C23H21N7O3/c24-20-17-22(26-11-25-20)30(12-27-17)23-19(32)18(31)16(33-23)10-29-15-9-5-4-8-14(15)28-21(29)13-6-2-1-3-7-13/h1-9,11-12,16,18-19,23,31-32H,10H2,(H2,24,25,26)/t16-,18-,19-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol has a molecular weight of 443.47 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol is sourced from PubChem (CID 58996867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).