(E)-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]tetradec-2-enamide

C28H45N7O7 — CID 10674954

IUPAC(E)-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]tetradec-2-enamide
SMILESCCCCCCCCCCC/C=C/C(=O)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/C28H45N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h12-13,16-18,21,23-25,28,36-37,40-41H,2-11,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b13-12+/t18-,21+,23+,24+,25-,28-/m0/s1
InChIKeyXQLCZLLUZZIHCB-KFTKJJFCSA-N
MW591.71 g/mol
LogP0.64
Rot. Bonds18

About (E)-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]tetradec-2-enamide

(E)-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]tetradec-2-enamide (PubChem CID 10674954) has the molecular formula C28H45N7O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is (E)-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]tetradec-2-enamide.

Molecular Properties

Compound Name(E)-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]tetradec-2-enamide
PubChem CID10674954
Molecular FormulaC28H45N7O7
Molecular Weight591.71 g/mol
Exact Mass591.34
IUPAC Name(E)-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]tetradec-2-enamide
SMILESCCCCCCCCCCC/C=C/C(=O)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/C28H45N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h12-13,16-18,21,23-25,28,36-37,40-41H,2-11,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b13-12+/t18-,21+,23+,24+,25-,28-/m0/s1
InChIKeyXQLCZLLUZZIHCB-KFTKJJFCSA-N
XLogP0.64
TPSA214.84 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 50.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-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]tetradec-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-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]tetradec-2-enamide?
The IUPAC name of (E)-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]tetradec-2-enamide (CID 10674954) is (E)-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]tetradec-2-enamide.
What is the SMILES notation for (E)-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]tetradec-2-enamide?
The canonical SMILES for (E)-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]tetradec-2-enamide is CCCCCCCCCCC/C=C/C(=O)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 (E)-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]tetradec-2-enamide?
The InChIKey is XQLCZLLUZZIHCB-KFTKJJFCSA-N. The full InChI is InChI=1S/C28H45N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h12-13,16-18,21,23-25,28,36-37,40-41H,2-11,14-15H2,1H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/b13-12+/t18-,21+,23+,24+,25-,28-/m0/s1.
What are the key properties of (E)-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]tetradec-2-enamide?
(E)-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]tetradec-2-enamide has a molecular weight of 591.71 g/mol, XLogP of 0.64, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]tetradec-2-enamide is sourced from PubChem (CID 10674954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).