(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C20H25N9O4 — CID 11798027

IUPAC(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(N)=NCCCNc1ncnc2c1ncn2C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H25N9O4/c21-19(22)24-8-4-7-23-16-15-17(26-11-25-16)29(12-27-15)9-14(18(30)31)28-20(32)33-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H,28,32)(H,30,31)(H4,21,22,24)(H,23,25,26)/t14-/m0/s1
InChIKeyZSZGVSAKPBFUTO-AWEZNQCLSA-N
MW455.48 g/mol
LogP0.28
Rot. Bonds11

About (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 11798027) has the molecular formula C20H25N9O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID11798027
Molecular FormulaC20H25N9O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Name(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(N)=NCCCNc1ncnc2c1ncn2C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H25N9O4/c21-19(22)24-8-4-7-23-16-15-17(26-11-25-16)29(12-27-15)9-14(18(30)31)28-20(32)33-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H,28,32)(H,30,31)(H4,21,22,24)(H,23,25,26)/t14-/m0/s1
InChIKeyZSZGVSAKPBFUTO-AWEZNQCLSA-N
XLogP0.28
TPSA195.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068711
(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10577913
(2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068704
(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 67592658
5-(diaminomethylideneamino)-2-[5-[6-(2-methylaziridin-1-yl)purin-9-yl]pentoxycarbonylamino]pentanoic acid
CID 85163227
(2S)-5-(diaminomethylideneamino)-2-[5-[6-(2-methylaziridin-1-yl)purin-9-yl]pentoxycarbonylamino]pentanoic acid
CID 10504212
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
CID 10462883
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid
CID 10742187
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 11798027) is (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is NC(N)=NCCCNc1ncnc2c1ncn2C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZSZGVSAKPBFUTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N9O4/c21-19(22)24-8-4-7-23-16-15-17(26-11-25-16)29(12-27-15)9-14(18(30)31)28-20(32)33-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2,(H,28,32)(H,30,31)(H4,21,22,24)(H,23,25,26)/t14-/m0/s1.
What are the key properties of (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 455.48 g/mol, XLogP of 0.28, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 11798027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).