N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide

C42H50N4O6 — CID 175697296

IUPACN'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide
SMILESCC#Cc1cn([C@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](CO)[C@@H](O)C2(OC)OC)c(=O)nc1/N=C/N(CC(C)C)CC(C)C
InChIInChI=1S/C42H50N4O6/c1-8-18-32-27-46(39(49)44-38(32)43-29-45(25-30(2)3)26-31(4)5)42(41(50-6,51-7)37(48)36(28-47)52-42)40(33-19-12-9-13-20-33,34-21-14-10-15-22-34)35-23-16-11-17-24-35/h9-17,19-24,27,29-31,36-37,47-48H,25-26,28H2,1-7H3/b43-29+/t36-,37-,42-/m1/s1
InChIKeyHZCRAKKAAZROKN-XDCYWDCDSA-N
MW706.88 g/mol
LogP5.32
Rot. Bonds14

About N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide

N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide (PubChem CID 175697296) has the molecular formula C42H50N4O6 and a molecular weight of 706.88 g/mol. Its IUPAC name is N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide.

Molecular Properties

Compound NameN'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide
PubChem CID175697296
Molecular FormulaC42H50N4O6
Molecular Weight706.88 g/mol
Exact Mass706.37
IUPAC NameN'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide
SMILESCC#Cc1cn([C@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](CO)[C@@H](O)C2(OC)OC)c(=O)nc1/N=C/N(CC(C)C)CC(C)C
InChIInChI=1S/C42H50N4O6/c1-8-18-32-27-46(39(49)44-38(32)43-29-45(25-30(2)3)26-31(4)5)42(41(50-6,51-7)37(48)36(28-47)52-42)40(33-19-12-9-13-20-33,34-21-14-10-15-22-34)35-23-16-11-17-24-35/h9-17,19-24,27,29-31,36-37,47-48H,25-26,28H2,1-7H3/b43-29+/t36-,37-,42-/m1/s1
InChIKeyHZCRAKKAAZROKN-XDCYWDCDSA-N
XLogP5.32
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide?
The IUPAC name of N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide (CID 175697296) is N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide.
What is the SMILES notation for N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide?
The canonical SMILES for N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide is CC#Cc1cn([C@]2(C(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](CO)[C@@H](O)C2(OC)OC)c(=O)nc1/N=C/N(CC(C)C)CC(C)C.
What is the InChIKey of N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide?
The InChIKey is HZCRAKKAAZROKN-XDCYWDCDSA-N. The full InChI is InChI=1S/C42H50N4O6/c1-8-18-32-27-46(39(49)44-38(32)43-29-45(25-30(2)3)26-31(4)5)42(41(50-6,51-7)37(48)36(28-47)52-42)40(33-19-12-9-13-20-33,34-21-14-10-15-22-34)35-23-16-11-17-24-35/h9-17,19-24,27,29-31,36-37,47-48H,25-26,28H2,1-7H3/b43-29+/t36-,37-,42-/m1/s1.
What are the key properties of N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide?
N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide has a molecular weight of 706.88 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethoxy-2-trityloxolan-2-yl]-2-oxo-5-prop-1-ynylpyrimidin-4-yl]-N,N-bis(2-methylpropyl)methanimidamide is sourced from PubChem (CID 175697296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).