[(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate

C34H38N6O8 — CID 126564466

IUPAC[(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
SMILESCc1nc(N)c2c(C(N)=O)cn(C3O[C@H](COC(=O)[C@H](CC(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C34H38N6O8/c1-16(2)12-24(39-34(45)47-14-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23)33(44)46-15-25-27(41)28(42)32(48-25)40-13-22(30(36)43)26-29(35)37-17(3)38-31(26)40/h4-11,13,16,23-25,27-28,32,41-42H,12,14-15H2,1-3H3,(H2,36,43)(H,39,45)(H2,35,37,38)/t24-,25+,27+,28+,32?/m0/s1
InChIKeyVYNNKXUELOYRLV-FJQDFSJNSA-N
MW658.71 g/mol
LogP2.54
Rot. Bonds10

About [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate

[(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate (PubChem CID 126564466) has the molecular formula C34H38N6O8 and a molecular weight of 658.71 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
PubChem CID126564466
Molecular FormulaC34H38N6O8
Molecular Weight658.71 g/mol
Exact Mass658.28
IUPAC Name[(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
SMILESCc1nc(N)c2c(C(N)=O)cn(C3O[C@H](COC(=O)[C@H](CC(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C34H38N6O8/c1-16(2)12-24(39-34(45)47-14-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23)33(44)46-15-25-27(41)28(42)32(48-25)40-13-22(30(36)43)26-29(35)37-17(3)38-31(26)40/h4-11,13,16,23-25,27-28,32,41-42H,12,14-15H2,1-3H3,(H2,36,43)(H,39,45)(H2,35,37,38)/t24-,25+,27+,28+,32?/m0/s1
InChIKeyVYNNKXUELOYRLV-FJQDFSJNSA-N
XLogP2.54
TPSA214.14 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate with MolForge

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Related Compounds

[5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-deuterio-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 126578495
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 74318420
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 164541235
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 102381692
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxymethyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578503
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 101475543
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate (CID 126564466) is [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate is Cc1nc(N)c2c(C(N)=O)cn(C3O[C@H](COC(=O)[C@H](CC(C)C)NC(=O)OCC4c5ccccc5-c5ccccc54)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The InChIKey is VYNNKXUELOYRLV-FJQDFSJNSA-N. The full InChI is InChI=1S/C34H38N6O8/c1-16(2)12-24(39-34(45)47-14-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23)33(44)46-15-25-27(41)28(42)32(48-25)40-13-22(30(36)43)26-29(35)37-17(3)38-31(26)40/h4-11,13,16,23-25,27-28,32,41-42H,12,14-15H2,1-3H3,(H2,36,43)(H,39,45)(H2,35,37,38)/t24-,25+,27+,28+,32?/m0/s1.
What are the key properties of [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
[(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate has a molecular weight of 658.71 g/mol, XLogP of 2.54, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 126564466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).