N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid

C27H39F3N10O6 — CID 66645916

IUPACN-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)NC1C[C@@H](n2cnc3c(N[C@H](CO)Cc4cnc[nH]4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N10O4.C2HF3O2/c1-4-19(37)30-17-8-18(22(39)21(17)38)35-13-28-20-23(29-15(11-36)7-14-9-26-12-27-14)31-25(32-24(20)35)34-6-5-16(10-34)33(2)3;3-2(4,5)1(6)7/h9,12-13,15-18,21-22,36,38-39H,4-8,10-11H2,1-3H3,(H,26,27)(H,30,37)(H,29,31,32);(H,6,7)/t15-,16+,17?,18+,21+,22-;/m0./s1
InChIKeySKEZEEGCEPPECJ-NYGOJJHWSA-N
MW656.67 g/mol
LogP-0.10
Rot. Bonds10

About N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid

N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 66645916) has the molecular formula C27H39F3N10O6 and a molecular weight of 656.67 g/mol. Its IUPAC name is N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID66645916
Molecular FormulaC27H39F3N10O6
Molecular Weight656.67 g/mol
Exact Mass656.30
IUPAC NameN-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC(=O)NC1C[C@@H](n2cnc3c(N[C@H](CO)Cc4cnc[nH]4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38N10O4.C2HF3O2/c1-4-19(37)30-17-8-18(22(39)21(17)38)35-13-28-20-23(29-15(11-36)7-14-9-26-12-27-14)31-25(32-24(20)35)34-6-5-16(10-34)33(2)3;3-2(4,5)1(6)7/h9,12-13,15-18,21-22,36,38-39H,4-8,10-11H2,1-3H3,(H,26,27)(H,30,37)(H,29,31,32);(H,6,7)/t15-,16+,17?,18+,21+,22-;/m0./s1
InChIKeySKEZEEGCEPPECJ-NYGOJJHWSA-N
XLogP-0.10
TPSA217.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 5-0.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid (CID 66645916) is N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid is CCC(=O)NC1C[C@@H](n2cnc3c(N[C@H](CO)Cc4cnc[nH]4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SKEZEEGCEPPECJ-NYGOJJHWSA-N. The full InChI is InChI=1S/C25H38N10O4.C2HF3O2/c1-4-19(37)30-17-8-18(22(39)21(17)38)35-13-28-20-23(29-15(11-36)7-14-9-26-12-27-14)31-25(32-24(20)35)34-6-5-16(10-34)33(2)3;3-2(4,5)1(6)7/h9,12-13,15-18,21-22,36,38-39H,4-8,10-11H2,1-3H3,(H,26,27)(H,30,37)(H,29,31,32);(H,6,7)/t15-,16+,17?,18+,21+,22-;/m0./s1.
What are the key properties of N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid?
N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 656.67 g/mol, XLogP of -0.10, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66645916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).