(2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide

C21H27N7O6 — CID 176999426

IUPAC(2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide
SMILESC[C@H](c1ccc(O)cc1)[C@H](N)C(=O)NC1[C@H](CO)O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H27N7O6/c1-9(10-2-4-11(30)5-3-10)13(22)20(33)27-14-12(6-29)34-21(17(32)16(14)31)28-19-15-18(24-7-23-15)25-8-26-19/h2-5,7-9,12-14,16-17,21,29-32H,6,22H2,1H3,(H,27,33)(H2,23,24,25,26,28)/t9-,12+,13+,14?,16-,17+,21+/m1/s1
InChIKeyCUYSMUKQXDWBAK-OYTLRYGCSA-N
MW473.49 g/mol
LogP-1.47
Rot. Bonds7

About (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide

(2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide (PubChem CID 176999426) has the molecular formula C21H27N7O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide
PubChem CID176999426
Molecular FormulaC21H27N7O6
Molecular Weight473.49 g/mol
Exact Mass473.20
IUPAC Name(2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide
SMILESC[C@H](c1ccc(O)cc1)[C@H](N)C(=O)NC1[C@H](CO)O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H27N7O6/c1-9(10-2-4-11(30)5-3-10)13(22)20(33)27-14-12(6-29)34-21(17(32)16(14)31)28-19-15-18(24-7-23-15)25-8-26-19/h2-5,7-9,12-14,16-17,21,29-32H,6,22H2,1H3,(H,27,33)(H2,23,24,25,26,28)/t9-,12+,13+,14?,16-,17+,21+/m1/s1
InChIKeyCUYSMUKQXDWBAK-OYTLRYGCSA-N
XLogP-1.47
TPSA211.76 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.49
LogP ≤ 5-1.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide with MolForge

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Related Compounds

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(2R,3R,4S,5R)-2-[6-[[(2R)-1-(4-hydroxy-3-iodophenyl)propan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 73346859
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CID 4984
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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide?
The IUPAC name of (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide (CID 176999426) is (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide?
The canonical SMILES for (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide is C[C@H](c1ccc(O)cc1)[C@H](N)C(=O)NC1[C@H](CO)O[C@H](Nc2ncnc3nc[nH]c23)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide?
The InChIKey is CUYSMUKQXDWBAK-OYTLRYGCSA-N. The full InChI is InChI=1S/C21H27N7O6/c1-9(10-2-4-11(30)5-3-10)13(22)20(33)27-14-12(6-29)34-21(17(32)16(14)31)28-19-15-18(24-7-23-15)25-8-26-19/h2-5,7-9,12-14,16-17,21,29-32H,6,22H2,1H3,(H,27,33)(H2,23,24,25,26,28)/t9-,12+,13+,14?,16-,17+,21+/m1/s1.
What are the key properties of (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide?
(2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide has a molecular weight of 473.49 g/mol, XLogP of -1.47, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide is sourced from PubChem (CID 176999426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).