N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide

C33H49N7O8 — CID 10770752

IUPACN-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide
SMILESO=C(CCCCCCCCCCCOCc1ccccc1)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1[C@@H](O)CO
InChIInChI=1S/C33H49N7O8/c41-18-23(42)30-26(28(45)29(46)33(48-30)40-32-27-31(36-20-35-27)37-21-38-32)39-25(44)17-34-24(43)15-11-6-4-2-1-3-5-7-12-16-47-19-22-13-9-8-10-14-22/h8-10,13-14,20-21,23,26,28-30,33,41-42,45-46H,1-7,11-12,15-19H2,(H,34,43)(H,39,44)(H2,35,36,37,38,40)/t23-,26+,28+,29+,30-,33-/m0/s1
InChIKeyDCFOFKHOLYQNMF-CQNRQQKYSA-N
MW671.80 g/mol
LogP1.28
Rot. Bonds21

About N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide

N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide (PubChem CID 10770752) has the molecular formula C33H49N7O8 and a molecular weight of 671.80 g/mol. Its IUPAC name is N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide.

Molecular Properties

Compound NameN-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide
PubChem CID10770752
Molecular FormulaC33H49N7O8
Molecular Weight671.80 g/mol
Exact Mass671.36
IUPAC NameN-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide
SMILESO=C(CCCCCCCCCCCOCc1ccccc1)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1[C@@H](O)CO
InChIInChI=1S/C33H49N7O8/c41-18-23(42)30-26(28(45)29(46)33(48-30)40-32-27-31(36-20-35-27)37-21-38-32)39-25(44)17-34-24(43)15-11-6-4-2-1-3-5-7-12-16-47-19-22-13-9-8-10-14-22/h8-10,13-14,20-21,23,26,28-30,33,41-42,45-46H,1-7,11-12,15-19H2,(H,34,43)(H,39,44)(H2,35,36,37,38,40)/t23-,26+,28+,29+,30-,33-/m0/s1
InChIKeyDCFOFKHOLYQNMF-CQNRQQKYSA-N
XLogP1.28
TPSA224.07 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 51.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide?
The IUPAC name of N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide (CID 10770752) is N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide.
What is the SMILES notation for N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide?
The canonical SMILES for N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide is O=C(CCCCCCCCCCCOCc1ccccc1)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1[C@@H](O)CO.
What is the InChIKey of N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide?
The InChIKey is DCFOFKHOLYQNMF-CQNRQQKYSA-N. The full InChI is InChI=1S/C33H49N7O8/c41-18-23(42)30-26(28(45)29(46)33(48-30)40-32-27-31(36-20-35-27)37-21-38-32)39-25(44)17-34-24(43)15-11-6-4-2-1-3-5-7-12-16-47-19-22-13-9-8-10-14-22/h8-10,13-14,20-21,23,26,28-30,33,41-42,45-46H,1-7,11-12,15-19H2,(H,34,43)(H,39,44)(H2,35,36,37,38,40)/t23-,26+,28+,29+,30-,33-/m0/s1.
What are the key properties of N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide?
N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide has a molecular weight of 671.80 g/mol, XLogP of 1.28, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-12-phenylmethoxydodecanamide is sourced from PubChem (CID 10770752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).