(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide

C24H35N7O5 — CID 23725110

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(CC)CC(=O)Nc1c(C)cccc1C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H22N2O.C10H13N5O4/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h7-9H,5-6,10H2,1-4H3,(H,15,17);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t;4-,6-,7-,10-/m.1/s1
InChIKeyBKHAXEVUNFEBHD-LPEHXXKESA-N
MW501.59 g/mol
LogP0.60
Rot. Bonds7

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide (PubChem CID 23725110) has the molecular formula C24H35N7O5 and a molecular weight of 501.59 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
PubChem CID23725110
Molecular FormulaC24H35N7O5
Molecular Weight501.59 g/mol
Exact Mass501.27
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
SMILESCCN(CC)CC(=O)Nc1c(C)cccc1C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H22N2O.C10H13N5O4/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h7-9H,5-6,10H2,1-4H3,(H,15,17);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t;4-,6-,7-,10-/m.1/s1
InChIKeyBKHAXEVUNFEBHD-LPEHXXKESA-N
XLogP0.60
TPSA171.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(dimethylamino)propan-2-ol
CID 69018733
acetic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;nitric acid
CID 69287765
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 10304883
CID 174755300
CID 174755300

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide (CID 23725110) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide is CCN(CC)CC(=O)Nc1c(C)cccc1C.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is BKHAXEVUNFEBHD-LPEHXXKESA-N. The full InChI is InChI=1S/C14H22N2O.C10H13N5O4/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h7-9H,5-6,10H2,1-4H3,(H,15,17);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t;4-,6-,7-,10-/m.1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 501.59 g/mol, XLogP of 0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 23725110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).