(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol

C20H29N5O6 — CID 24866771

IUPAC(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@@H]1O
InChIInChI=1S/C20H29N5O6/c21-18-15-19(23-10-22-18)25(11-24-15)20-16(26)17(31-14-6-2-4-8-28-14)12(30-20)9-29-13-5-1-3-7-27-13/h10-14,16-17,20,26H,1-9H2,(H2,21,22,23)/t12-,13?,14?,16+,17-,20-/m1/s1
InChIKeyRZCUGWLDEPDZPV-RQCDOHQBSA-N
MW435.48 g/mol
LogP1.12
Rot. Bonds6

About (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol (PubChem CID 24866771) has the molecular formula C20H29N5O6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol
PubChem CID24866771
Molecular FormulaC20H29N5O6
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@@H]1O
InChIInChI=1S/C20H29N5O6/c21-18-15-19(23-10-22-18)25(11-24-15)20-16(26)17(31-14-6-2-4-8-28-14)12(30-20)9-29-13-5-1-3-7-27-13/h10-14,16-17,20,26H,1-9H2,(H2,21,22,23)/t12-,13?,14?,16+,17-,20-/m1/s1
InChIKeyRZCUGWLDEPDZPV-RQCDOHQBSA-N
XLogP1.12
TPSA136.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(oxan-2-yloxy)phosphoryl]methyl]phosphinic acid
CID 170551005
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 69356785
2-(2-amino-3-cyclopentylpropyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 123315590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol (CID 24866771) is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC2CCCCO2)[C@@H](OC2CCCCO2)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol?
The InChIKey is RZCUGWLDEPDZPV-RQCDOHQBSA-N. The full InChI is InChI=1S/C20H29N5O6/c21-18-15-19(23-10-22-18)25(11-24-15)20-16(26)17(31-14-6-2-4-8-28-14)12(30-20)9-29-13-5-1-3-7-27-13/h10-14,16-17,20,26H,1-9H2,(H2,21,22,23)/t12-,13?,14?,16+,17-,20-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol?
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol has a molecular weight of 435.48 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol is sourced from PubChem (CID 24866771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).