(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H23N5O5 — CID 57006792

IUPAC(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C#CC2(O)CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C18H23N5O5/c19-15-12-16(22-11(21-15)4-7-18(27)5-2-1-3-6-18)23(9-20-12)17-14(26)13(25)10(8-24)28-17/h9-10,13-14,17,24-27H,1-3,5-6,8H2,(H2,19,21,22)/t10-,13?,14?,17-/m1/s1
InChIKeyLXNMJIMFUJADFH-PLXTWVAHSA-N
MW389.41 g/mol
LogP-0.93
Rot. Bonds2

About (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57006792) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57006792
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C#CC2(O)CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C18H23N5O5/c19-15-12-16(22-11(21-15)4-7-18(27)5-2-1-3-6-18)23(9-20-12)17-14(26)13(25)10(8-24)28-17/h9-10,13-14,17,24-27H,1-3,5-6,8H2,(H2,19,21,22)/t10-,13?,14?,17-/m1/s1
InChIKeyLXNMJIMFUJADFH-PLXTWVAHSA-N
XLogP-0.93
TPSA159.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.93
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

(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-(1-hydroxycyclopentyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57299211
(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
(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-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57277694
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
(3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 89167313
(2S,4S,5R)-5-[6-amino-2-[2-[(1S)-1-hydroxy-3,3-dimethylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59748813
(2S,3R,4S,5R)-5-[6-amino-2-[2-[(1S)-1-hydroxy-3,3-dimethylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 143134443
(2S,4S,5R)-5-[6-amino-2-[2-[(1S)-1-hydroxy-3,3-dimethylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;methane
CID 159596190
(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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57006792) is (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(C#CC2(O)CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LXNMJIMFUJADFH-PLXTWVAHSA-N. The full InChI is InChI=1S/C18H23N5O5/c19-15-12-16(22-11(21-15)4-7-18(27)5-2-1-3-6-18)23(9-20-12)17-14(26)13(25)10(8-24)28-17/h9-10,13-14,17,24-27H,1-3,5-6,8H2,(H2,19,21,22)/t10-,13?,14?,17-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 389.41 g/mol, XLogP of -0.93, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57006792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).