(2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid

C28H35N9O8 — CID 132507781

IUPAC(2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C[C@H](CC[C@H](N)C(=O)O)CN=C(N)N)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C28H35N9O8/c1-14(38)43-21-19(10-16(11-32-28(30)31)8-9-18(29)27(41)42)45-26(22(21)44-15(2)39)37-13-35-20-23(33-12-34-24(20)37)36-25(40)17-6-4-3-5-7-17/h3-7,12-13,16,18-19,21-22,26H,8-11,29H2,1-2H3,(H,41,42)(H4,30,31,32)(H,33,34,36,40)/t16-,18-,19+,21+,22+,26+/m0/s1
InChIKeyPIPIGVDBQNOVRQ-AJMRDRLISA-N
MW625.64 g/mol
LogP0.31
Rot. Bonds13

About (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid

(2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 132507781) has the molecular formula C28H35N9O8 and a molecular weight of 625.64 g/mol. Its IUPAC name is (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

Compound Name(2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid
PubChem CID132507781
Molecular FormulaC28H35N9O8
Molecular Weight625.64 g/mol
Exact Mass625.26
IUPAC Name(2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C[C@H](CC[C@H](N)C(=O)O)CN=C(N)N)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C28H35N9O8/c1-14(38)43-21-19(10-16(11-32-28(30)31)8-9-18(29)27(41)42)45-26(22(21)44-15(2)39)37-13-35-20-23(33-12-34-24(20)37)36-25(40)17-6-4-3-5-7-17/h3-7,12-13,16,18-19,21-22,26H,8-11,29H2,1-2H3,(H,41,42)(H4,30,31,32)(H,33,34,36,40)/t16-,18-,19+,21+,22+,26+/m0/s1
InChIKeyPIPIGVDBQNOVRQ-AJMRDRLISA-N
XLogP0.31
TPSA262.25 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid?
The IUPAC name of (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid (CID 132507781) is (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid.
What is the SMILES notation for (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid?
The canonical SMILES for (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C[C@H](CC[C@H](N)C(=O)O)CN=C(N)N)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid?
The InChIKey is PIPIGVDBQNOVRQ-AJMRDRLISA-N. The full InChI is InChI=1S/C28H35N9O8/c1-14(38)43-21-19(10-16(11-32-28(30)31)8-9-18(29)27(41)42)45-26(22(21)44-15(2)39)37-13-35-20-23(33-12-34-24(20)37)36-25(40)17-6-4-3-5-7-17/h3-7,12-13,16,18-19,21-22,26H,8-11,29H2,1-2H3,(H,41,42)(H4,30,31,32)(H,33,34,36,40)/t16-,18-,19+,21+,22+,26+/m0/s1.
What are the key properties of (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid?
(2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 625.64 g/mol, XLogP of 0.31, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-amino-5-[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 132507781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).