(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid

C32H30N12O7 — CID 135846028

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid
SMILESNc1nc(OCc2ccc(COC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C32H30N12O7/c33-31-41-25-23(28(47)43-31)39-20(12-36-25)11-35-19-7-5-18(6-8-19)27(46)40-21(30(48)49)9-10-22(45)50-13-16-1-3-17(4-2-16)14-51-29-24-26(38-15-37-24)42-32(34)44-29/h1-8,12,15,21,35H,9-11,13-14H2,(H,40,46)(H,48,49)(H3,33,36,41,43,47)(H3,34,37,38,42,44)/t21-/m0/s1
InChIKeyMKXNPHQCAXAKFP-NRFANRHFSA-N
MW694.67 g/mol
LogP1.44
Rot. Bonds14

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid (PubChem CID 135846028) has the molecular formula C32H30N12O7 and a molecular weight of 694.67 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid
PubChem CID135846028
Molecular FormulaC32H30N12O7
Molecular Weight694.67 g/mol
Exact Mass694.24
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid
SMILESNc1nc(OCc2ccc(COC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)cc2)c2[nH]cnc2n1
InChIInChI=1S/C32H30N12O7/c33-31-41-25-23(28(47)43-31)39-20(12-36-25)11-35-19-7-5-18(6-8-19)27(46)40-21(30(48)49)9-10-22(45)50-13-16-1-3-17(4-2-16)14-51-29-24-26(38-15-37-24)42-32(34)44-29/h1-8,12,15,21,35H,9-11,13-14H2,(H,40,46)(H,48,49)(H3,33,36,41,43,47)(H3,34,37,38,42,44)/t21-/m0/s1
InChIKeyMKXNPHQCAXAKFP-NRFANRHFSA-N
XLogP1.44
TPSA291.99 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.67
LogP ≤ 51.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid (CID 135846028) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid is Nc1nc(OCc2ccc(COC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)cc2)c2[nH]cnc2n1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid?
The InChIKey is MKXNPHQCAXAKFP-NRFANRHFSA-N. The full InChI is InChI=1S/C32H30N12O7/c33-31-41-25-23(28(47)43-31)39-20(12-36-25)11-35-19-7-5-18(6-8-19)27(46)40-21(30(48)49)9-10-22(45)50-13-16-1-3-17(4-2-16)14-51-29-24-26(38-15-37-24)42-32(34)44-29/h1-8,12,15,21,35H,9-11,13-14H2,(H,40,46)(H,48,49)(H3,33,36,41,43,47)(H3,34,37,38,42,44)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid has a molecular weight of 694.67 g/mol, XLogP of 1.44, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 135846028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).