(2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid

C26H38N6O13 — CID 144528404

IUPAC(2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid
SMILESCC1O[C@H](O[C@@H](C)CCC(=O)O[C@H](C)[C@H](NC(=O)Nc2ncnc3c2ncn3[C@@H]2OC[C@@H](O)C(O)C2O)C(=O)O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H38N6O13/c1-10(43-25-14(34)6-13(33)11(2)45-25)4-5-16(36)44-12(3)17(24(39)40)30-26(41)31-21-18-22(28-8-27-21)32(9-29-18)23-20(38)19(37)15(35)7-42-23/h8-15,17,19-20,23,25,33-35,37-38H,4-7H2,1-3H3,(H,39,40)(H2,27,28,30,31,41)/t10-,11?,12+,13-,14+,15+,17-,19?,20?,23+,25-/m0/s1
InChIKeyOFMWXQVTIQENSU-QEHQDNJUSA-N
MW642.62 g/mol
LogP-2.01
Rot. Bonds11

About (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid

(2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid (PubChem CID 144528404) has the molecular formula C26H38N6O13 and a molecular weight of 642.62 g/mol. Its IUPAC name is (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid
PubChem CID144528404
Molecular FormulaC26H38N6O13
Molecular Weight642.62 g/mol
Exact Mass642.25
IUPAC Name(2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid
SMILESCC1O[C@H](O[C@@H](C)CCC(=O)O[C@H](C)[C@H](NC(=O)Nc2ncnc3c2ncn3[C@@H]2OC[C@@H](O)C(O)C2O)C(=O)O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H38N6O13/c1-10(43-25-14(34)6-13(33)11(2)45-25)4-5-16(36)44-12(3)17(24(39)40)30-26(41)31-21-18-22(28-8-27-21)32(9-29-18)23-20(38)19(37)15(35)7-42-23/h8-15,17,19-20,23,25,33-35,37-38H,4-7H2,1-3H3,(H,39,40)(H2,27,28,30,31,41)/t10-,11?,12+,13-,14+,15+,17-,19?,20?,23+,25-/m0/s1
InChIKeyOFMWXQVTIQENSU-QEHQDNJUSA-N
XLogP-2.01
TPSA277.17 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 5-2.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 54363003
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-hydroxybutanamide
CID 163057566
1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]urea
CID 87350538
(2S,3R)-2-[[9-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 57118137
(2S,3R)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 54080181
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
(2S)-2-[[9-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamoylamino]pentanedioic acid
CID 159551964
(2S,3R)-2-amino-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoyl]-3-hydroxybutanamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 158483885
(4-methanethioylphenyl) N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 87845700
2-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 121370762

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid (CID 144528404) is (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid is CC1O[C@H](O[C@@H](C)CCC(=O)O[C@H](C)[C@H](NC(=O)Nc2ncnc3c2ncn3[C@@H]2OC[C@@H](O)C(O)C2O)C(=O)O)[C@H](O)C[C@@H]1O.
What is the InChIKey of (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid?
The InChIKey is OFMWXQVTIQENSU-QEHQDNJUSA-N. The full InChI is InChI=1S/C26H38N6O13/c1-10(43-25-14(34)6-13(33)11(2)45-25)4-5-16(36)44-12(3)17(24(39)40)30-26(41)31-21-18-22(28-8-27-21)32(9-29-18)23-20(38)19(37)15(35)7-42-23/h8-15,17,19-20,23,25,33-35,37-38H,4-7H2,1-3H3,(H,39,40)(H2,27,28,30,31,41)/t10-,11?,12+,13-,14+,15+,17-,19?,20?,23+,25-/m0/s1.
What are the key properties of (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid?
(2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid has a molecular weight of 642.62 g/mol, XLogP of -2.01, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(4S)-4-[(2S,3R,5S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoyl]oxy-2-[[9-[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]purin-6-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 144528404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).