2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one

C64H115N5O4 — CID 87824132

IUPAC2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one
SMILESCCCCCCCC/C=C\CCCCCCCCC1[C@H](O)[C@@H](CO)O[C@@]1(CCCCCCCC/C=C\CCCCCCCC)n1cnc2c(=O)n(CCCCCCCC/C=C\CCCCCCCC)c(N)nc21
InChIInChI=1S/C64H115N5O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-57-60(71)58(55-70)73-64(57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)69-56-66-59-61(69)67-63(65)68(62(59)72)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,56-58,60,70-71H,4-24,31-55H2,1-3H3,(H2,65,67)/b28-25-,29-26-,30-27-/t57?,58-,60+,64-/m1/s1
InChIKeyHCAUORLMGZYYSV-SQYIXINCSA-N
MW1018.65 g/mol
LogP18.09
Rot. Bonds50

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one (PubChem CID 87824132) has the molecular formula C64H115N5O4 and a molecular weight of 1018.65 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one
PubChem CID87824132
Molecular FormulaC64H115N5O4
Molecular Weight1018.65 g/mol
Exact Mass1017.89
IUPAC Name2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one
SMILESCCCCCCCC/C=C\CCCCCCCCC1[C@H](O)[C@@H](CO)O[C@@]1(CCCCCCCC/C=C\CCCCCCCC)n1cnc2c(=O)n(CCCCCCCC/C=C\CCCCCCCC)c(N)nc21
InChIInChI=1S/C64H115N5O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-57-60(71)58(55-70)73-64(57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)69-56-66-59-61(69)67-63(65)68(62(59)72)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,56-58,60,70-71H,4-24,31-55H2,1-3H3,(H2,65,67)/b28-25-,29-26-,30-27-/t57?,58-,60+,64-/m1/s1
InChIKeyHCAUORLMGZYYSV-SQYIXINCSA-N
XLogP18.09
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds50
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.65
LogP ≤ 518.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one (CID 87824132) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one is CCCCCCCC/C=C\CCCCCCCCC1[C@H](O)[C@@H](CO)O[C@@]1(CCCCCCCC/C=C\CCCCCCCC)n1cnc2c(=O)n(CCCCCCCC/C=C\CCCCCCCC)c(N)nc21.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one?
The InChIKey is HCAUORLMGZYYSV-SQYIXINCSA-N. The full InChI is InChI=1S/C64H115N5O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-57-60(71)58(55-70)73-64(57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)69-56-66-59-61(69)67-63(65)68(62(59)72)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,56-58,60,70-71H,4-24,31-55H2,1-3H3,(H2,65,67)/b28-25-,29-26-,30-27-/t57?,58-,60+,64-/m1/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one?
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one has a molecular weight of 1018.65 g/mol, XLogP of 18.09, 50 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2,3-bis[(Z)-octadec-9-enyl]oxolan-2-yl]-1-[(Z)-octadec-9-enyl]purin-6-one is sourced from PubChem (CID 87824132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).