(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide

C25H36N8O3 — CID 153447978

IUPAC(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide
SMILESCNc1ccc(C[C@H](N)C(=O)NC2C(CC(C)C)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
InChIInChI=1S/C25H36N8O3/c1-14(2)10-18-19(31-24(35)17(26)11-15-6-8-16(27-3)9-7-15)21(34)25(36-18)33-13-30-20-22(32(4)5)28-12-29-23(20)33/h6-9,12-14,17-19,21,25,27,34H,10-11,26H2,1-5H3,(H,31,35)/t17-,18?,19?,21?,25?/m0/s1
InChIKeyUKXYHEZFEQODNU-WIBLVCMQSA-N
MW496.62 g/mol
LogP1.29
Rot. Bonds9

About (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide

(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide (PubChem CID 153447978) has the molecular formula C25H36N8O3 and a molecular weight of 496.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide
PubChem CID153447978
Molecular FormulaC25H36N8O3
Molecular Weight496.62 g/mol
Exact Mass496.29
IUPAC Name(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide
SMILESCNc1ccc(C[C@H](N)C(=O)NC2C(CC(C)C)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
InChIInChI=1S/C25H36N8O3/c1-14(2)10-18-19(31-24(35)17(26)11-15-6-8-16(27-3)9-7-15)21(34)25(36-18)33-13-30-20-22(32(4)5)28-12-29-23(20)33/h6-9,12-14,17-19,21,25,27,34H,10-11,26H2,1-5H3,(H,31,35)/t17-,18?,19?,21?,25?/m0/s1
InChIKeyUKXYHEZFEQODNU-WIBLVCMQSA-N
XLogP1.29
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-amino-N-[(2S,3S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 134692731
2-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 6602487
(2S)-2-amino-N-[(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 177378037
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride
CID 2724364
2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 71576432
2-amino-3-(4-azidophenyl)-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 53463361
3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 21147309
(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 101259169
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide
CID 71576476
[1-[[(2R,3R,4S,5S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 25201034
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide
CID 71576429
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide (CID 153447978) is (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide is CNc1ccc(C[C@H](N)C(=O)NC2C(CC(C)C)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.
What is the InChIKey of (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide?
The InChIKey is UKXYHEZFEQODNU-WIBLVCMQSA-N. The full InChI is InChI=1S/C25H36N8O3/c1-14(2)10-18-19(31-24(35)17(26)11-15-6-8-16(27-3)9-7-15)21(34)25(36-18)33-13-30-20-22(32(4)5)28-12-29-23(20)33/h6-9,12-14,17-19,21,25,27,34H,10-11,26H2,1-5H3,(H,31,35)/t17-,18?,19?,21?,25?/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide?
(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide has a molecular weight of 496.62 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide is sourced from PubChem (CID 153447978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).