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

C15H17N5O4 — CID 57277694

IUPAC(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C#CC2CC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C15H17N5O4/c16-13-10-14(19-9(18-13)4-3-7-1-2-7)20(6-17-10)15-12(23)11(22)8(5-21)24-15/h6-8,11-12,15,21-23H,1-2,5H2,(H2,16,18,19)/t8-,11?,12?,15-/m1/s1
InChIKeyHRWXNWHQMKQFBP-QPNWHGLRSA-N
MW331.33 g/mol
LogP-1.22
Rot. Bonds2

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

(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57277694) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57277694
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C#CC2CC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C15H17N5O4/c16-13-10-14(19-9(18-13)4-3-7-1-2-7)20(6-17-10)15-12(23)11(22)8(5-21)24-15/h6-8,11-12,15,21-23H,1-2,5H2,(H2,16,18,19)/t8-,11?,12?,15-/m1/s1
InChIKeyHRWXNWHQMKQFBP-QPNWHGLRSA-N
XLogP-1.22
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,5R)-2-[6-amino-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57006792
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
(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,3R,4S,5R)-2-[6-amino-2-[3-(1-hydroxycyclooctyl)prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54143429
(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,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,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57277694) is (2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(C#CC2CC2)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is HRWXNWHQMKQFBP-QPNWHGLRSA-N. The full InChI is InChI=1S/C15H17N5O4/c16-13-10-14(19-9(18-13)4-3-7-1-2-7)20(6-17-10)15-12(23)11(22)8(5-21)24-15/h6-8,11-12,15,21-23H,1-2,5H2,(H2,16,18,19)/t8-,11?,12?,15-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 331.33 g/mol, XLogP of -1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57277694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).