(2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one

C29H34N4O5 — CID 167188175

IUPAC(2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one
SMILESCCC1(CC)CC(=O)N([C@H]2c3cc4c(cc3OC[C@H]2COC)[C@@]2(O)Cc3ccccc3[C@H]2NC4=O)C(N)=N1
InChIInChI=1S/C29H34N4O5/c1-4-28(5-2)13-23(34)33(27(30)32-28)24-17(14-37-3)15-38-22-11-21-19(10-20(22)24)26(35)31-25-18-9-7-6-8-16(18)12-29(21,25)36/h6-11,17,24-25,36H,4-5,12-15H2,1-3H3,(H2,30,32)(H,31,35)/t17-,24-,25-,29+/m1/s1
InChIKeyBMJBHSNRLMHZMO-WEJKSFJSSA-N
MW518.61 g/mol
LogP2.72
Rot. Bonds5

About (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one

(2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one (PubChem CID 167188175) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one.

Molecular Properties

Compound Name(2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one
PubChem CID167188175
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one
SMILESCCC1(CC)CC(=O)N([C@H]2c3cc4c(cc3OC[C@H]2COC)[C@@]2(O)Cc3ccccc3[C@H]2NC4=O)C(N)=N1
InChIInChI=1S/C29H34N4O5/c1-4-28(5-2)13-23(34)33(27(30)32-28)24-17(14-37-3)15-38-22-11-21-19(10-20(22)24)26(35)31-25-18-9-7-6-8-16(18)12-29(21,25)36/h6-11,17,24-25,36H,4-5,12-15H2,1-3H3,(H2,30,32)(H,31,35)/t17-,24-,25-,29+/m1/s1
InChIKeyBMJBHSNRLMHZMO-WEJKSFJSSA-N
XLogP2.72
TPSA126.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one?
The IUPAC name of (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one (CID 167188175) is (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one.
What is the SMILES notation for (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one?
The canonical SMILES for (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one is CCC1(CC)CC(=O)N([C@H]2c3cc4c(cc3OC[C@H]2COC)[C@@]2(O)Cc3ccccc3[C@H]2NC4=O)C(N)=N1.
What is the InChIKey of (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one?
The InChIKey is BMJBHSNRLMHZMO-WEJKSFJSSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-4-28(5-2)13-23(34)33(27(30)32-28)24-17(14-37-3)15-38-22-11-21-19(10-20(22)24)26(35)31-25-18-9-7-6-8-16(18)12-29(21,25)36/h6-11,17,24-25,36H,4-5,12-15H2,1-3H3,(H2,30,32)(H,31,35)/t17-,24-,25-,29+/m1/s1.
What are the key properties of (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one?
(2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one has a molecular weight of 518.61 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R,16R,17R)-16-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-hydroxy-17-(methoxymethyl)-19-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-12-one is sourced from PubChem (CID 167188175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).