(2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C16H19N7O6 — CID 137395227

IUPAC(2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C16H19N7O6/c24-3-9-11(25)12(26)15(29-9)23-6-21-10-13(19-5-20-14(10)23)22-8(16(27)28)1-7-2-17-4-18-7/h2,4-6,8-9,11-12,15,24-26H,1,3H2,(H,17,18)(H,27,28)(H,19,20,22)/t8-,9?,11?,12?,15?/m0/s1
InChIKeyNWXUFMYTKHYRKU-LNMRXRQQSA-N
MW405.37 g/mol
LogP-1.73
Rot. Bonds7

About (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 137395227) has the molecular formula C16H19N7O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID137395227
Molecular FormulaC16H19N7O6
Molecular Weight405.37 g/mol
Exact Mass405.14
IUPAC Name(2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C16H19N7O6/c24-3-9-11(25)12(26)15(29-9)23-6-21-10-13(19-5-20-14(10)23)22-8(16(27)28)1-7-2-17-4-18-7/h2,4-6,8-9,11-12,15,24-26H,1,3H2,(H,17,18)(H,27,28)(H,19,20,22)/t8-,9?,11?,12?,15?/m0/s1
InChIKeyNWXUFMYTKHYRKU-LNMRXRQQSA-N
XLogP-1.73
TPSA191.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500405.37
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 137395073
(2S)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 162464181
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 14803430
2-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 121370762
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
(2R,3R,4S,5R)-2-[6-[[(2R)-1-hydroxybutan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70697553
(2R,3R,5R)-2-[6-[di(cyclobutyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162704193
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2S,3R)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 54363003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 137395227) is (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O.
What is the InChIKey of (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is NWXUFMYTKHYRKU-LNMRXRQQSA-N. The full InChI is InChI=1S/C16H19N7O6/c24-3-9-11(25)12(26)15(29-9)23-6-21-10-13(19-5-20-14(10)23)22-8(16(27)28)1-7-2-17-4-18-7/h2,4-6,8-9,11-12,15,24-26H,1,3H2,(H,17,18)(H,27,28)(H,19,20,22)/t8-,9?,11?,12?,15?/m0/s1.
What are the key properties of (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 405.37 g/mol, XLogP of -1.73, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 137395227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).