(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid

C26H34N9O11P — CID 135991535

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
SMILESCCOP(=O)(O)OCCNC(=O)OCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C26H34N9O11P/c1-2-45-47(42,43)46-12-10-29-26(41)44-11-9-28-19(36)8-7-18(24(39)40)33-22(37)15-3-5-16(6-4-15)30-13-17-14-31-21-20(32-17)23(38)35-25(27)34-21/h3-6,14,18,30H,2,7-13H2,1H3,(H,28,36)(H,29,41)(H,33,37)(H,39,40)(H,42,43)(H3,27,31,34,35,38)/t18-/m0/s1
InChIKeyDYZNWINJXUOMSS-SFHVURJKSA-N
MW679.58 g/mol
LogP-0.13
Rot. Bonds18

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid (PubChem CID 135991535) has the molecular formula C26H34N9O11P and a molecular weight of 679.58 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
PubChem CID135991535
Molecular FormulaC26H34N9O11P
Molecular Weight679.58 g/mol
Exact Mass679.21
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
SMILESCCOP(=O)(O)OCCNC(=O)OCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C26H34N9O11P/c1-2-45-47(42,43)46-12-10-29-26(41)44-11-9-28-19(36)8-7-18(24(39)40)33-22(37)15-3-5-16(6-4-15)30-13-17-14-31-21-20(32-17)23(38)35-25(27)34-21/h3-6,14,18,30H,2,7-13H2,1H3,(H,28,36)(H,29,41)(H,33,37)(H,39,40)(H,42,43)(H3,27,31,34,35,38)/t18-/m0/s1
InChIKeyDYZNWINJXUOMSS-SFHVURJKSA-N
XLogP-0.13
TPSA299.17 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.58
LogP ≤ 5-0.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 172871759
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 136614430
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid
CID 164577531
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 164577532
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylethylamino)pentanoic acid
CID 136727778
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-(3-sulfanylpropanoylamino)ethylamino]pentanoic acid
CID 155545708
5-[2-[2-(1-amino-2-ethoxyethoxy)ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 136930541
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[2-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 136929666
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2-methylpropylamino)-5-oxopentanoic acid
CID 159673914
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 136948071
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-carboxypropan-2-yl]amino]-5-oxopentanoic acid
CID 136591426
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid (CID 135991535) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid is CCOP(=O)(O)OCCNC(=O)OCCNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is DYZNWINJXUOMSS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N9O11P/c1-2-45-47(42,43)46-12-10-29-26(41)44-11-9-28-19(36)8-7-18(24(39)40)33-22(37)15-3-5-16(6-4-15)30-13-17-14-31-21-20(32-17)23(38)35-25(27)34-21/h3-6,14,18,30H,2,7-13H2,1H3,(H,28,36)(H,29,41)(H,33,37)(H,39,40)(H,42,43)(H3,27,31,34,35,38)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 679.58 g/mol, XLogP of -0.13, 18 rotatable bonds, 8 hydrogen bond donors, and 14 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-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 135991535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).