ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate

C26H38N4O9 — CID 142195856

IUPACditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate
SMILESCC(C)(C)OC(=O)CC(NC(=O)CCC#Cc1cn(C2C[C@@H](O)C(CO)O2)c(=O)nc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O9/c1-25(2,3)38-21(34)11-16(23(35)39-26(4,5)6)28-19(33)10-8-7-9-15-13-30(24(36)29-22(15)27)20-12-17(32)18(14-31)37-20/h13,16-18,20,31-32H,8,10-12,14H2,1-6H3,(H,28,33)(H2,27,29,36)/t16?,17-,18?,20?/m1/s1
InChIKeyBOZNANDBMPIPBX-PLKGECRYSA-N
MW550.61 g/mol
LogP0.16
Rot. Bonds8

About ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate

ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate (PubChem CID 142195856) has the molecular formula C26H38N4O9 and a molecular weight of 550.61 g/mol. Its IUPAC name is ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate
PubChem CID142195856
Molecular FormulaC26H38N4O9
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC Nameditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate
SMILESCC(C)(C)OC(=O)CC(NC(=O)CCC#Cc1cn(C2C[C@@H](O)C(CO)O2)c(=O)nc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O9/c1-25(2,3)38-21(34)11-16(23(35)39-26(4,5)6)28-19(33)10-8-7-9-15-13-30(24(36)29-22(15)27)20-12-17(32)18(14-31)37-20/h13,16-18,20,31-32H,8,10-12,14H2,1-6H3,(H,28,33)(H2,27,29,36)/t16?,17-,18?,20?/m1/s1
InChIKeyBOZNANDBMPIPBX-PLKGECRYSA-N
XLogP0.16
TPSA192.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate (CID 142195856) is ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)CCC#Cc1cn(C2C[C@@H](O)C(CO)O2)c(=O)nc1N)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate?
The InChIKey is BOZNANDBMPIPBX-PLKGECRYSA-N. The full InChI is InChI=1S/C26H38N4O9/c1-25(2,3)38-21(34)11-16(23(35)39-26(4,5)6)28-19(33)10-8-7-9-15-13-30(24(36)29-22(15)27)20-12-17(32)18(14-31)37-20/h13,16-18,20,31-32H,8,10-12,14H2,1-6H3,(H,28,33)(H2,27,29,36)/t16?,17-,18?,20?/m1/s1.
What are the key properties of ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate?
ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate has a molecular weight of 550.61 g/mol, XLogP of 0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[5-[4-amino-1-[(4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoylamino]butanedioate is sourced from PubChem (CID 142195856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).