[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate

C28H42N10O7 — CID 25000144

IUPAC[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/[C@@H]4CCC=CO4)nc32)[C@H](OC(=O)[C@@H](N)C(C)C)[C@@H]1OC(=O)C(N)C(C)C
InChIInChI=1S/C28H42N10O7/c1-6-32-24(39)20-19(44-26(40)16(29)13(2)3)21(45-27(41)17(30)14(4)5)25(43-20)38-12-33-18-22(31)35-28(36-23(18)38)37-34-11-15-9-7-8-10-42-15/h8,10-17,19-21,25H,6-7,9,29-30H2,1-5H3,(H,32,39)(H3,31,35,36,37)/b34-11+/t15-,16?,17-,19+,20-,21+,25+/m0/s1
InChIKeyGSGNOCTXJBDLRT-TUGDLKKKSA-N
MW630.71 g/mol
LogP0.32
Rot. Bonds12

About [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate

[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate (PubChem CID 25000144) has the molecular formula C28H42N10O7 and a molecular weight of 630.71 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate
PubChem CID25000144
Molecular FormulaC28H42N10O7
Molecular Weight630.71 g/mol
Exact Mass630.32
IUPAC Name[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/[C@@H]4CCC=CO4)nc32)[C@H](OC(=O)[C@@H](N)C(C)C)[C@@H]1OC(=O)C(N)C(C)C
InChIInChI=1S/C28H42N10O7/c1-6-32-24(39)20-19(44-26(40)16(29)13(2)3)21(45-27(41)17(30)14(4)5)25(43-20)38-12-33-18-22(31)35-28(36-23(18)38)37-34-11-15-9-7-8-10-42-15/h8,10-17,19-21,25H,6-7,9,29-30H2,1-5H3,(H,32,39)(H3,31,35,36,37)/b34-11+/t15-,16?,17-,19+,20-,21+,25+/m0/s1
InChIKeyGSGNOCTXJBDLRT-TUGDLKKKSA-N
XLogP0.32
TPSA246.21 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate with MolForge

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Related Compounds

1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178620
1-[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethanone
CID 58178610
[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]-4,5-dihydropurin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 58987624
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22617603
(2S,3S,4R,5R)-N-ethyl-5-[6-(ethylamino)-2-[(2E)-2-(3-methylbutylidene)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 58085629
3-[4-[2-[[6-amino-9-[(3S,4R)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
CID 134203485
(2R,3R,4R,5R)-2-[6-amino-2-[2-(cyclohexylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676689
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
sodium 3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
CID 74083577
(2S,4S,5R)-5-[2-[3-(1-acetylpiperidin-4-yl)prop-1-ynyl]-6-aminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59716266

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate (CID 25000144) is [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N/N=C/[C@@H]4CCC=CO4)nc32)[C@H](OC(=O)[C@@H](N)C(C)C)[C@@H]1OC(=O)C(N)C(C)C.
What is the InChIKey of [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate?
The InChIKey is GSGNOCTXJBDLRT-TUGDLKKKSA-N. The full InChI is InChI=1S/C28H42N10O7/c1-6-32-24(39)20-19(44-26(40)16(29)13(2)3)21(45-27(41)17(30)14(4)5)25(43-20)38-12-33-18-22(31)35-28(36-23(18)38)37-34-11-15-9-7-8-10-42-15/h8,10-17,19-21,25H,6-7,9,29-30H2,1-5H3,(H,32,39)(H3,31,35,36,37)/b34-11+/t15-,16?,17-,19+,20-,21+,25+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate?
[(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate has a molecular weight of 630.71 g/mol, XLogP of 0.32, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[6-amino-2-[(2E)-2-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]hydrazinyl]purin-9-yl]-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-(ethylcarbamoyl)oxolan-3-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 25000144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).