[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

C18H26N6O6 — CID 126578496

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-methylbutanoate
SMILES[2H]C1(n2cc(C(N)=O)c3c(N)nc(C)nc32)OC(COC(=O)[C@@H](N)C(C)C)C(O)C1O
InChIInChI=1S/C18H26N6O6/c1-6(2)11(19)18(28)29-5-9-12(25)13(26)17(30-9)24-4-8(15(21)27)10-14(20)22-7(3)23-16(10)24/h4,6,9,11-13,17,25-26H,5,19H2,1-3H3,(H2,21,27)(H2,20,22,23)/t9?,11-,12?,13?,17?/m0/s1/i17D
InChIKeyKGACMRHLAVWGEH-LWFVLJOGSA-N
MW423.45 g/mol
LogP-1.43
Rot. Bonds6

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-methylbutanoate

[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 (PubChem CID 126578496) has the molecular formula C18H26N6O6 and a molecular weight of 423.45 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-methylbutanoate.

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-methylbutanoate
PubChem CID126578496
Molecular FormulaC18H26N6O6
Molecular Weight423.45 g/mol
Exact Mass423.20
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-methylbutanoate
SMILES[2H]C1(n2cc(C(N)=O)c3c(N)nc(C)nc32)OC(COC(=O)[C@@H](N)C(C)C)C(O)C1O
InChIInChI=1S/C18H26N6O6/c1-6(2)11(19)18(28)29-5-9-12(25)13(26)17(30-9)24-4-8(15(21)27)10-14(20)22-7(3)23-16(10)24/h4,6,9,11-13,17,25-26H,5,19H2,1-3H3,(H2,21,27)(H2,20,22,23)/t9?,11-,12?,13?,17?/m0/s1/i17D
InChIKeyKGACMRHLAVWGEH-LWFVLJOGSA-N
XLogP-1.43
TPSA201.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.45
LogP ≤ 5-1.43
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-methylbutanoate 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
[(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,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
[(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)-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,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
4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126561931
4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N,2-trimethylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126585939
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
[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
CID 170271574
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487

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-methylbutanoate?
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-methylbutanoate (CID 126578496) 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-methylbutanoate.
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-methylbutanoate?
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-methylbutanoate is [2H]C1(n2cc(C(N)=O)c3c(N)nc(C)nc32)OC(COC(=O)[C@@H](N)C(C)C)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-methylbutanoate?
The InChIKey is KGACMRHLAVWGEH-LWFVLJOGSA-N. The full InChI is InChI=1S/C18H26N6O6/c1-6(2)11(19)18(28)29-5-9-12(25)13(26)17(30-9)24-4-8(15(21)27)10-14(20)22-7(3)23-16(10)24/h4,6,9,11-13,17,25-26H,5,19H2,1-3H3,(H2,21,27)(H2,20,22,23)/t9?,11-,12?,13?,17?/m0/s1/i17D.
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-methylbutanoate?
[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 has a molecular weight of 423.45 g/mol, XLogP of -1.43, 6 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-methylbutanoate is sourced from PubChem (CID 126578496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).