2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione

C16H25N5O5 — CID 137130563

IUPAC2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
SMILESCCC(C)(CC)CC1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N5O5/c1-4-16(3,5-2)6-7-9(22)10(23)13(26-7)21-11-8(18-15(21)25)12(24)20-14(17)19-11/h7,9-10,13,22-23H,4-6H2,1-3H3,(H,18,25)(H3,17,19,20,24)/t7?,9-,10-,13-/m1/s1
InChIKeyFDCKTUNCBYDOKO-USOLAQKMSA-N
MW367.41 g/mol
LogP-0.17
Rot. Bonds5

About 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione

2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione (PubChem CID 137130563) has the molecular formula C16H25N5O5 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
PubChem CID137130563
Molecular FormulaC16H25N5O5
Molecular Weight367.41 g/mol
Exact Mass367.19
IUPAC Name2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
SMILESCCC(C)(CC)CC1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N5O5/c1-4-16(3,5-2)6-7-9(22)10(23)13(26-7)21-11-8(18-15(21)25)12(24)20-14(17)19-11/h7,9-10,13,22-23H,4-6H2,1-3H3,(H,18,25)(H3,17,19,20,24)/t7?,9-,10-,13-/m1/s1
InChIKeyFDCKTUNCBYDOKO-USOLAQKMSA-N
XLogP-0.17
TPSA159.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 137018867
2-amino-9-[(2R,3R)-5-[2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]-2-methylpropyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 158026657
2-amino-9-[(2R,3R)-5-[2-ethyl-2-[(3-ethyl-3-hydroxy-2-oxo-1,2λ5-oxaphosphiran-2-yl)oxy]butyl]-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 147597622
[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 137012424
2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135959543
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135452695
2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 171702769
2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135488127
[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-(3-dodecoxy-3-oxopropyl)amino]hexanoate
CID 174071598
[(2S,5S)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 6-[3-[bis[(Z)-heptadec-9-enyl]amino]propyl-[(Z)-heptadec-9-enyl]amino]hexanoate
CID 174071586
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452
2-[(1R,3R,4R,5S)-3-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]propan-2-yloxy-ethylphosphinic acid
CID 137043079

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione (CID 137130563) is 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione is CCC(C)(CC)CC1O[C@@H](n2c(=O)[nH]c3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?
The InChIKey is FDCKTUNCBYDOKO-USOLAQKMSA-N. The full InChI is InChI=1S/C16H25N5O5/c1-4-16(3,5-2)6-7-9(22)10(23)13(26-7)21-11-8(18-15(21)25)12(24)20-14(17)19-11/h7,9-10,13,22-23H,4-6H2,1-3H3,(H,18,25)(H3,17,19,20,24)/t7?,9-,10-,13-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?
2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione has a molecular weight of 367.41 g/mol, XLogP of -0.17, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S)-5-(2-ethyl-2-methylbutyl)-3,4-dihydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 137130563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).