(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide

C19H23N7O4 — CID 44601593

IUPAC(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(29)22-7-12-14(27)15(28)19(30-12)26-9-25-13-16(21)23-8-24-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,22,29)(H2,21,23,24)/t11-,12+,14+,15+,19+/m0/s1
InChIKeyURZPVGALEPLQFQ-QTOWJTHWSA-N
MW413.44 g/mol
LogP-1.29
Rot. Bonds6

About (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide

(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide (PubChem CID 44601593) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
PubChem CID44601593
Molecular FormulaC19H23N7O4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(29)22-7-12-14(27)15(28)19(30-12)26-9-25-13-16(21)23-8-24-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,22,29)(H2,21,23,24)/t11-,12+,14+,15+,19+/m0/s1
InChIKeyURZPVGALEPLQFQ-QTOWJTHWSA-N
XLogP-1.29
TPSA174.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44601590
(2R)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[3-(phenylmethoxymethyl)imidazol-4-yl]propanamide
CID 71578214
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 102086048
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylsulfanylbutanamide
CID 44601595
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;phosphono dihydrogen phosphate
CID 173102358
(Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid
CID 67763217
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate
CID 118074007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide (CID 44601593) is (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide?
The InChIKey is URZPVGALEPLQFQ-QTOWJTHWSA-N. The full InChI is InChI=1S/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(29)22-7-12-14(27)15(28)19(30-12)26-9-25-13-16(21)23-8-24-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,22,29)(H2,21,23,24)/t11-,12+,14+,15+,19+/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide?
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide has a molecular weight of 413.44 g/mol, XLogP of -1.29, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 44601593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).