(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid

C36H36N12O9 — CID 135846031

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid
SMILESNc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](OC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)[C@@H](CO)O3)c2n1
InChIInChI=1S/C36H36N12O9/c37-35-44-29-27(32(52)46-35)42-21(14-40-29)13-39-20-8-6-19(7-9-20)31(51)43-22(34(53)54)10-11-26(50)57-23-12-25(56-24(23)15-49)48-17-41-28-30(48)45-36(38)47-33(28)55-16-18-4-2-1-3-5-18/h1-9,14,17,22-25,39,49H,10-13,15-16H2,(H,43,51)(H,53,54)(H2,38,45,47)(H3,37,40,44,46,52)/t22-,23-,24+,25+/m0/s1
InChIKeyHMOJOEMWDLZUEJ-CXSMSNRLSA-N
MW780.76 g/mol
LogP1.06
Rot. Bonds15

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid (PubChem CID 135846031) has the molecular formula C36H36N12O9 and a molecular weight of 780.76 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid
PubChem CID135846031
Molecular FormulaC36H36N12O9
Molecular Weight780.76 g/mol
Exact Mass780.27
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid
SMILESNc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](OC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)[C@@H](CO)O3)c2n1
InChIInChI=1S/C36H36N12O9/c37-35-44-29-27(32(52)46-35)42-21(14-40-29)13-39-20-8-6-19(7-9-20)31(51)43-22(34(53)54)10-11-26(50)57-23-12-25(56-24(23)15-49)48-17-41-28-30(48)45-36(38)47-33(28)55-16-18-4-2-1-3-5-18/h1-9,14,17,22-25,39,49H,10-13,15-16H2,(H,43,51)(H,53,54)(H2,38,45,47)(H3,37,40,44,46,52)/t22-,23-,24+,25+/m0/s1
InChIKeyHMOJOEMWDLZUEJ-CXSMSNRLSA-N
XLogP1.06
TPSA310.59 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.76
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-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-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid (CID 135846031) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid is Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](OC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)[C@@H](CO)O3)c2n1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid?
The InChIKey is HMOJOEMWDLZUEJ-CXSMSNRLSA-N. The full InChI is InChI=1S/C36H36N12O9/c37-35-44-29-27(32(52)46-35)42-21(14-40-29)13-39-20-8-6-19(7-9-20)31(51)43-22(34(53)54)10-11-26(50)57-23-12-25(56-24(23)15-49)48-17-41-28-30(48)45-36(38)47-33(28)55-16-18-4-2-1-3-5-18/h1-9,14,17,22-25,39,49H,10-13,15-16H2,(H,43,51)(H,53,54)(H2,38,45,47)(H3,37,40,44,46,52)/t22-,23-,24+,25+/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid has a molecular weight of 780.76 g/mol, XLogP of 1.06, 15 rotatable bonds, 7 hydrogen bond donors, and 18 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-[(2R,3S,5R)-5-(2-amino-6-phenylmethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 135846031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).