(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine

C28H32F2N10O3 — CID 158394518

IUPAC(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine
SMILESCC#C[C@@]1(CC)CC(O)[C@H](n2cnc3c(N)nc(F)nc32)O1.CC#C[C@@]1(CC)CC[C@H](n2cnc3c(N)nc(F)nc32)O1
InChIInChI=1S/C14H16FN5O2.C14H16FN5O/c1-3-5-14(4-2)6-8(21)12(22-14)20-7-17-9-10(16)18-13(15)19-11(9)20;1-3-6-14(4-2)7-5-9(21-14)20-8-17-10-11(16)18-13(15)19-12(10)20/h7-8,12,21H,4,6H2,1-2H3,(H2,16,18,19);8-9H,4-5,7H2,1-2H3,(H2,16,18,19)/t8?,12-,14+;9-,14+/m11/s1
InChIKeyGXJMXWOVYZYHHA-VHZVLXPBSA-N
MW594.63 g/mol
LogP3.03
Rot. Bonds4

About (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine

(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine (PubChem CID 158394518) has the molecular formula C28H32F2N10O3 and a molecular weight of 594.63 g/mol. Its IUPAC name is (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine.

Molecular Properties

Compound Name(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine
PubChem CID158394518
Molecular FormulaC28H32F2N10O3
Molecular Weight594.63 g/mol
Exact Mass594.26
IUPAC Name(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine
SMILESCC#C[C@@]1(CC)CC(O)[C@H](n2cnc3c(N)nc(F)nc32)O1.CC#C[C@@]1(CC)CC[C@H](n2cnc3c(N)nc(F)nc32)O1
InChIInChI=1S/C14H16FN5O2.C14H16FN5O/c1-3-5-14(4-2)6-8(21)12(22-14)20-7-17-9-10(16)18-13(15)19-11(9)20;1-3-6-14(4-2)7-5-9(21-14)20-8-17-10-11(16)18-13(15)19-12(10)20/h7-8,12,21H,4,6H2,1-2H3,(H2,16,18,19);8-9H,4-5,7H2,1-2H3,(H2,16,18,19)/t8?,12-,14+;9-,14+/m11/s1
InChIKeyGXJMXWOVYZYHHA-VHZVLXPBSA-N
XLogP3.03
TPSA177.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid
CID 166551463
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
(2R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 58192994
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-[(E)-prop-1-enyl]oxolan-3-ol
CID 176809457
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 170212867
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(1-fluoroethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 169213006
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
[(3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-3-yl]methanol
CID 70294458

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine?
The IUPAC name of (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine (CID 158394518) is (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine.
What is the SMILES notation for (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine?
The canonical SMILES for (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine is CC#C[C@@]1(CC)CC(O)[C@H](n2cnc3c(N)nc(F)nc32)O1.CC#C[C@@]1(CC)CC[C@H](n2cnc3c(N)nc(F)nc32)O1.
What is the InChIKey of (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine?
The InChIKey is GXJMXWOVYZYHHA-VHZVLXPBSA-N. The full InChI is InChI=1S/C14H16FN5O2.C14H16FN5O/c1-3-5-14(4-2)6-8(21)12(22-14)20-7-17-9-10(16)18-13(15)19-11(9)20;1-3-6-14(4-2)7-5-9(21-14)20-8-17-10-11(16)18-13(15)19-12(10)20/h7-8,12,21H,4,6H2,1-2H3,(H2,16,18,19);8-9H,4-5,7H2,1-2H3,(H2,16,18,19)/t8?,12-,14+;9-,14+/m11/s1.
What are the key properties of (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine?
(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine has a molecular weight of 594.63 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine is sourced from PubChem (CID 158394518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).