[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

C22H26N6O6 — CID 126578495

IUPAC[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
SMILES[2H]C1(n2cc(C(N)=O)c3c(N)nc(C)nc32)OC(COC(=O)[C@@H](N)Cc2ccccc2)C(O)C1O
InChIInChI=1S/C22H26N6O6/c1-10-26-18(24)15-12(19(25)31)8-28(20(15)27-10)21-17(30)16(29)14(34-21)9-33-22(32)13(23)7-11-5-3-2-4-6-11/h2-6,8,13-14,16-17,21,29-30H,7,9,23H2,1H3,(H2,25,31)(H2,24,26,27)/t13-,14?,16?,17?,21?/m0/s1/i21D
InChIKeyIWKRRNLJWZIDOA-UPPHQTTRSA-N
MW471.49 g/mol
LogP-0.85
Rot. Bonds7

About [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

[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 (PubChem CID 126578495) has the molecular formula C22H26N6O6 and a molecular weight of 471.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID126578495
Molecular FormulaC22H26N6O6
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name[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
SMILES[2H]C1(n2cc(C(N)=O)c3c(N)nc(C)nc32)OC(COC(=O)[C@@H](N)Cc2ccccc2)C(O)C1O
InChIInChI=1S/C22H26N6O6/c1-10-26-18(24)15-12(19(25)31)8-28(20(15)27-10)21-17(30)16(29)14(34-21)9-33-22(32)13(23)7-11-5-3-2-4-6-11/h2-6,8,13-14,16-17,21,29-30H,7,9,23H2,1H3,(H2,25,31)(H2,24,26,27)/t13-,14?,16?,17?,21?/m0/s1/i21D
InChIKeyIWKRRNLJWZIDOA-UPPHQTTRSA-N
XLogP-0.85
TPSA201.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

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Launch Full Analysis

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-methylbutanoate
CID 126578496
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 126561949
[(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
[(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 126578512
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 134823789
4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126562816
4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578511
[(2R,3R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-amino-3-methylbutanoyl)oxy-4-hydroxy-4-methyloxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 126561679
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 51001503
[(2R,3S,4R,5R)-5-deuterio-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 155606834
4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126561931
3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126561799

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H]C1(n2cc(C(N)=O)c3c(N)nc(C)nc32)OC(COC(=O)[C@@H](N)Cc2ccccc2)C(O)C1O.
What is the InChIKey of [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?
The InChIKey is IWKRRNLJWZIDOA-UPPHQTTRSA-N. The full InChI is InChI=1S/C22H26N6O6/c1-10-26-18(24)15-12(19(25)31)8-28(20(15)27-10)21-17(30)16(29)14(34-21)9-33-22(32)13(23)7-11-5-3-2-4-6-11/h2-6,8,13-14,16-17,21,29-30H,7,9,23H2,1H3,(H2,25,31)(H2,24,26,27)/t13-,14?,16?,17?,21?/m0/s1/i21D.
What are the key properties of [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?
[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 has a molecular weight of 471.49 g/mol, XLogP of -0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 126578495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).