(2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H29N5O5 — CID 54143429

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C#CCC2(O)CCCCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H29N5O5/c22-18-15-19(26(12-23-15)20-17(29)16(28)13(11-27)31-20)25-14(24-18)7-6-10-21(30)8-4-2-1-3-5-9-21/h12-13,16-17,20,27-30H,1-5,8-11H2,(H2,22,24,25)/t13-,16-,17-,20-/m1/s1
InChIKeyOCRGUEDDQVAVGC-AEVYOOLXSA-N
MW431.49 g/mol
LogP0.24
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54143429) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54143429
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C#CCC2(O)CCCCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H29N5O5/c22-18-15-19(26(12-23-15)20-17(29)16(28)13(11-27)31-20)25-14(24-18)7-6-10-21(30)8-4-2-1-3-5-9-21/h12-13,16-17,20,27-30H,1-5,8-11H2,(H2,22,24,25)/t13-,16-,17-,20-/m1/s1
InChIKeyOCRGUEDDQVAVGC-AEVYOOLXSA-N
XLogP0.24
TPSA159.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-[4-(1-hydroxycycloheptyl)but-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54151173
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57006792
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57299211
(3R,4S,5R)-2-[6-amino-2-[2-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875406
(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57277694
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
(2R,3R,4S,5R)-2-[6-amino-2-(3-cyclohexyloxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-amino-2-(3-phenoxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 160536225
(3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 89167313
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 54143429) is (2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(C#CCC2(O)CCCCCCC2)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-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OCRGUEDDQVAVGC-AEVYOOLXSA-N. The full InChI is InChI=1S/C21H29N5O5/c22-18-15-19(26(12-23-15)20-17(29)16(28)13(11-27)31-20)25-14(24-18)7-6-10-21(30)8-4-2-1-3-5-9-21/h12-13,16-17,20,27-30H,1-5,8-11H2,(H2,22,24,25)/t13-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 431.49 g/mol, XLogP of 0.24, 3 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-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54143429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).