1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one

C28H49N7O5 — CID 57148568

IUPAC1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)C12N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C1=NC=NC2(N)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C28H49N7O5/c1-2-3-4-5-6-7-8-9-10-14-23(38)27-26(35(19-34-27)24-16-21(37)22(17-36)40-24)32-18-33-28(27,31)25(39)20(30)13-11-12-15-29/h18-22,24,36-37H,2-17,29-31H2,1H3/t20-,21-,22+,24+,27?,28?/m0/s1
InChIKeyMUMYIIUQSWVFHZ-HNIGTSIRSA-N
MW563.74 g/mol
LogP1.15
Rot. Bonds19

About 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one

1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one (PubChem CID 57148568) has the molecular formula C28H49N7O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one
PubChem CID57148568
Molecular FormulaC28H49N7O5
Molecular Weight563.74 g/mol
Exact Mass563.38
IUPAC Name1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)C12N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C1=NC=NC2(N)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C28H49N7O5/c1-2-3-4-5-6-7-8-9-10-14-23(38)27-26(35(19-34-27)24-16-21(37)22(17-36)40-24)32-18-33-28(27,31)25(39)20(30)13-11-12-15-29/h18-22,24,36-37H,2-17,29-31H2,1H3/t20-,21-,22+,24+,27?,28?/m0/s1
InChIKeyMUMYIIUQSWVFHZ-HNIGTSIRSA-N
XLogP1.15
TPSA202.21 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one?
The IUPAC name of 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one (CID 57148568) is 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one.
What is the SMILES notation for 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one?
The canonical SMILES for 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one is CCCCCCCCCCCC(=O)C12N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C1=NC=NC2(N)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one?
The InChIKey is MUMYIIUQSWVFHZ-HNIGTSIRSA-N. The full InChI is InChI=1S/C28H49N7O5/c1-2-3-4-5-6-7-8-9-10-14-23(38)27-26(35(19-34-27)24-16-21(37)22(17-36)40-24)32-18-33-28(27,31)25(39)20(30)13-11-12-15-29/h18-22,24,36-37H,2-17,29-31H2,1H3/t20-,21-,22+,24+,27?,28?/m0/s1.
What are the key properties of 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one?
1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one has a molecular weight of 563.74 g/mol, XLogP of 1.15, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-6-[(2S)-2,6-diaminohexanoyl]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-5-yl]dodecan-1-one is sourced from PubChem (CID 57148568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).