(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)

C27H33N15O9 — CID 175570839

About (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)

(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one) (PubChem CID 175570839) has the molecular formula C27H33N15O9 and a molecular weight of 711.66 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one).

Molecular Properties

• Compound Name: (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)
• PubChem CID: 175570839
• Molecular Formula: C27H33N15O9
• Molecular Weight: 711.66 g/mol
• Exact Mass: 711.26
• IUPAC Name: (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)
• SMILES: C=Cc1nc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1NC(=O)Cc1c(N)nc(N)[nH]c1=O.Nc1cc(=O)[nH]c(N)n1.Nc1cc(=O)[nH]c(N)n1
• InChI: InChI=1S/C19H21N7O7.2C4H6N4O/c1-2-9-10(23-13(27)7-8-15(20)25-19(21)26-16(8)30)3-4-11(22-9)17(31)24-12(18(32)33)5-6-14(28)29;2*5-2-1-3(9)8-4(6)7-2/h2-4,12H,1,5-7H2,(H,23,27)(H,24,31)(H,28,29)(H,32,33)(H5,20,21,25,26,30);2*1H,(H5,5,6,7,8,9)/t12-;;/m0../s1
• InChIKey: KHRNSTFEOOUCKQ-LTCKWSDVSA-N
• XLogP: -2.93
• TPSA: 439.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.66
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)?

The IUPAC name of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one) (CID 175570839) is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one).

What is the SMILES notation for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)?

The canonical SMILES for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one) is C=Cc1nc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1NC(=O)Cc1c(N)nc(N)[nH]c1=O.Nc1cc(=O)[nH]c(N)n1.Nc1cc(=O)[nH]c(N)n1.

What is the InChIKey of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)?

The InChIKey is KHRNSTFEOOUCKQ-LTCKWSDVSA-N. The full InChI is InChI=1S/C19H21N7O7.2C4H6N4O/c1-2-9-10(23-13(27)7-8-15(20)25-19(21)26-16(8)30)3-4-11(22-9)17(31)24-12(18(32)33)5-6-14(28)29;2*5-2-1-3(9)8-4(6)7-2/h2-4,12H,1,5-7H2,(H,23,27)(H,24,31)(H,28,29)(H,32,33)(H5,20,21,25,26,30);2*1H,(H5,5,6,7,8,9)/t12-;;/m0../s1.

What are the key properties of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one)?

(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one) has a molecular weight of 711.66 g/mol, XLogP of -2.93, 10 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid;bis(2,4-diamino-1H-pyrimidin-6-one) is sourced from PubChem (CID 175570839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).