(2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid

C20H35N9O4S — CID 70293372

IUPAC(2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
SMILESCCCCCOC(=O)N1c2c(N(C)C)ncnc2N(N[C@H](CCCN=C(N)N)C(=O)O)C1SC
InChIInChI=1S/C20H35N9O4S/c1-5-6-7-11-33-20(32)28-14-15(27(2)3)24-12-25-16(14)29(19(28)34-4)26-13(17(30)31)9-8-10-23-18(21)22/h12-13,19,26H,5-11H2,1-4H3,(H,30,31)(H4,21,22,23)/t13-,19?/m1/s1
InChIKeyXAUYPBFFKUXDDX-BSOCMFCZSA-N
MW497.63 g/mol
LogP1.15
Rot. Bonds13

About (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid

(2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid (PubChem CID 70293372) has the molecular formula C20H35N9O4S and a molecular weight of 497.63 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
PubChem CID70293372
Molecular FormulaC20H35N9O4S
Molecular Weight497.63 g/mol
Exact Mass497.25
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
SMILESCCCCCOC(=O)N1c2c(N(C)C)ncnc2N(N[C@H](CCCN=C(N)N)C(=O)O)C1SC
InChIInChI=1S/C20H35N9O4S/c1-5-6-7-11-33-20(32)28-14-15(27(2)3)24-12-25-16(14)29(19(28)34-4)26-13(17(30)31)9-8-10-23-18(21)22/h12-13,19,26H,5-11H2,1-4H3,(H,30,31)(H4,21,22,23)/t13-,19?/m1/s1
InChIKeyXAUYPBFFKUXDDX-BSOCMFCZSA-N
XLogP1.15
TPSA175.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

(2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
CID 70292400
2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 54147771
(2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid
CID 24860941
5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid
CID 54559083
(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid
CID 10742187
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)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid (CID 70293372) is (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid is CCCCCOC(=O)N1c2c(N(C)C)ncnc2N(N[C@H](CCCN=C(N)N)C(=O)O)C1SC.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid?
The InChIKey is XAUYPBFFKUXDDX-BSOCMFCZSA-N. The full InChI is InChI=1S/C20H35N9O4S/c1-5-6-7-11-33-20(32)28-14-15(27(2)3)24-12-25-16(14)29(19(28)34-4)26-13(17(30)31)9-8-10-23-18(21)22/h12-13,19,26H,5-11H2,1-4H3,(H,30,31)(H4,21,22,23)/t13-,19?/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid has a molecular weight of 497.63 g/mol, XLogP of 1.15, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid is sourced from PubChem (CID 70293372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).